ZnSbAs2SeO7

High-Entropy Materials HEA

MP-ID: mp-1045705 · Space group: I4_1/a (#88)

Materials Project API

Basic Information

Formula

ZnSbAs2SeO7

MP-ID

mp-1045705

Elements

Sites

Density

4.1145

g/cm³

Volume

1,704.64

Å³

Cell a

13.7414

Cell b

13.7414

Cell c

13.7414

α Angle

98.57

β Angle

98.57

γ Angle

134.59

Space Group

I4_1/a

Point Group

4/m

Crystal System

Tetragonal

Bravais Lattice

Tetragonal I

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
9.69	9.1295	10.0	(1,0,-1)
9.87	8.9637	55.7	(1,-1,1)
13.85	6.3961	19.3	(2,-1,0)
13.97	6.3383	2.7	(2,-2,0)
18.13	4.8930	2.8	(1,1,-2)
19.72	4.5021	15.2	(3,-2,-1)
21.85	4.0677	2.0	(3,-1,-1)
22.09	4.0232	13.3	(3,-2,-2)
22.18	4.0087	17.6	(3,-3,1)
22.96	3.8731	9.9	(2,0,-3)
25.68	3.4692	9.4	(2,1,-2)
26.24	3.3967	31.6	(4,-3,-1)
26.98	3.3049	12.7	(1,1,-4)
27.57	3.2353	4.8	(2,1,-3)
27.90	3.1980	100.0	(4,-2,0)
28.09	3.1763	1.1	(4,-3,-2)
29.35	3.0432	12.3	(3,0,-3)
30.50	2.9305	6.9	(3,-1,-4)
31.03	2.8816	2.0	(4,-1,-2)
31.50	2.8397	23.5	(4,-3,-3)
31.56	2.8346	24.7	(4,-4,2)
32.64	2.7433	8.9	(3,0,-4)
32.92	2.7205	9.5	(1,1,-5)
33.09	2.7071	6.9	(5,-4,-1)

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Energy Properties

Formation Energy/atom

-1.40879

eV/atom

Energy/atom

-5.81384

eV/atom

Energy above Hull

0.2111

eV/atom

Uncorrected Energy

-5.4131

eV/atom

Volume/atom

17.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0035

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2343

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2617

J/mol·K

Ω Parameter

14.3277

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.873%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6760

smaller = more stable mixing

VEC

4.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.278

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7669

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacyawd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045705

Reference Citation

The crystal structure and related material properties of ZnSbAs2SeO7 were obtained from the Materials Project database (MP-ID: mp-1045705, database version v2026.09.28).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_ZnSbAs2SeO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.74142565
_cell_length_b   13.74142565
_cell_length_c   13.74142565
_cell_angle_alpha   98.56810554
_cell_angle_beta   98.56810554
_cell_angle_gamma   134.59011248
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSbAs2SeO7
_chemical_formula_sum   'Zn8 Sb8 As16 Se8 O56'
_cell_volume   1704.64433846
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Zn  Zn0  1  0.19622100  0.79345700  0.13551600  1.0
  Zn  Zn1  1  0.04345700  0.40794100  0.09723600  1.0
  Zn  Zn2  1  0.93929500  0.80377900  0.59723600  1.0
  Zn  Zn3  1  0.20654300  0.34205900  0.40276400  1.0
  Zn  Zn4  1  0.05377900  0.95654300  0.36448400  1.0
  Zn  Zn5  1  0.59205900  0.68929500  0.63551600  1.0
  Zn  Zn6  1  0.31070500  0.94622100  0.90276400  1.0
  Zn  Zn7  1  0.65794100  0.06070500  0.86448400  1.0
  Sb  Sb8  1  0.50334500  0.51047100  0.36497000  1.0
  Sb  Sb9  1  0.14550200  0.13837600  0.63503000  1.0
  Sb  Sb10  1  0.74665500  0.23952900  0.13503000  1.0
  Sb  Sb11  1  0.86162400  0.49665500  0.00712600  1.0
  Sb  Sb12  1  0.10449800  0.61162400  0.86497000  1.0
  Sb  Sb13  1  0.38837600  0.25334500  0.49287400  1.0
  Sb  Sb14  1  0.48952900  0.85449800  0.99287400  1.0
  Sb  Sb15  1  0.76047100  0.89550200  0.50712600  1.0
  As  As16  1  0.71789100  0.79951100  0.21688200  1.0
  As  As17  1  0.12019000  0.58356500  0.33915200  1.0
  As  As18  1  0.00558700  0.96896200  0.83915200  1.0
  As  As19  1  0.75100900  0.46789100  0.41838000  1.0
  As  As20  1  0.03103800  0.87019000  0.03662500  1.0
  As  As21  1  0.58263000  0.50100900  0.78311800  1.0
  As  As22  1  0.20048900  0.41737000  0.91838000  1.0
  As  As23  1  0.21896200  0.87981000  0.46337500  1.0
  As  As24  1  0.04951100  0.33263000  0.58162000  1.0
  As  As25  1  0.66737000  0.24899100  0.71688200  1.0
  As  As26  1  0.12981000  0.16643500  0.16084800  1.0
  As  As27  1  0.83356500  0.99441300  0.96337500  1.0
  As  As28  1  0.53210900  0.95048900  0.28311800  1.0
  As  As29  1  0.24441300  0.78103800  0.66084800  1.0
  As  As30  1  0.41643500  0.75558700  0.53662500  1.0
  As  As31  1  0.49899100  0.28210900  0.08162000  1.0
  Se  Se32  1  0.85898400  0.60678300  0.23940100  1.0
  Se  Se33  1  0.36738200  0.61958300  0.76059900  1.0
  Se  Se34  1  0.38041700  0.14101600  0.74779800  1.0
  Se  Se35  1  0.85678300  0.11738200  0.24779800  1.0
  Se  Se36  1  0.86958300  0.60898400  0.75220100  1.0
  Se  Se37  1  0.39101600  0.14321700  0.26059900  1.0
  Se  Se38  1  0.39321700  0.63261800  0.25220200  1.0
  Se  Se39  1  0.88261800  0.13041700  0.73940100  1.0
  O  O40  1  0.42403500  0.66429700  0.61439300  1.0
  O  O41  1  0.84492500  0.89117400  0.87483400  1.0
  O  O42  1  0.15668800  0.00474500  0.65527200  1.0
  O  O43  1  0.72596000  0.20015700  0.79468900  1.0
  O  O44  1  0.25474500  0.09947200  0.34805700  1.0
  O  O45  1  0.49858400  0.84331200  0.84805700  1.0
  O  O46  1  0.56819400  0.68138800  0.27621900  1.0
  O  O47  1  0.84453200  0.81872900  0.29468900  1.0
  O  O48  1  0.38791700  0.38876000  0.45478800  1.0
  O  O49  1  0.18127100  0.47596000  0.02580300  1.0
  O  O50  1  0.61124000  0.06602800  0.99915700  1.0
  O  O51  1  0.79984300  0.59453200  0.52580300  1.0
  O  O52  1  0.40507500  0.85882600  0.62516600  1.0
  O  O53  1  0.75141600  0.90668800  0.65194300  1.0
  O  O54  1  0.05964200  0.17403500  0.25973800  1.0
  O  O55  1  0.66976800  0.48291900  0.69912900  1.0
  O  O56  1  0.23365900  0.77990900  0.37483400  1.0
  O  O57  1  0.84483100  0.45802500  0.77621900  1.0
  O  O58  1  0.19035800  0.57596500  0.24026200  1.0
  O  O59  1  0.82596500  0.08570300  0.88560700  1.0
  O  O60  1  0.31861200  0.59483100  0.88680600  1.0
  O  O61  1  0.01634100  0.97009100  0.12516600  1.0
  O  O62  1  0.52404000  0.54984300  0.70531100  1.0
  O  O63  1  0.20009600  0.94035800  0.11439300  1.0
  O  O64  1  0.46621000  0.77936100  0.19912900  1.0
  O  O65  1  0.63876000  0.68397200  0.50084300  1.0
  O  O66  1  0.93397200  0.93312900  0.54521200  1.0
  O  O67  1  0.73291900  0.53379000  0.31315100  1.0
  O  O68  1  0.06687100  0.61208300  0.00084300  1.0
  O  O69  1  0.22009100  0.59492500  0.45375000  1.0
  O  O70  1  0.86208300  0.36124000  0.04521200  1.0
  O  O71  1  0.93138800  0.15516900  0.61319400  1.0
  O  O72  1  0.51708100  0.21621000  0.18684900  1.0
  O  O73  1  0.14117400  0.76634100  0.54624900  1.0
  O  O74  1  0.45015700  0.15546800  0.97419700  1.0
  O  O75  1  0.70802500  0.43180600  0.11319400  1.0
  O  O76  1  0.09331200  0.74525500  0.84472800  1.0
  O  O77  1  0.02936100  0.33023200  0.81315100  1.0
  O  O78  1  0.22063900  0.41976800  0.68684900  1.0
  O  O79  1  0.90052800  0.24858400  0.15527200  1.0
  O  O80  1  0.68180600  0.06861200  0.22378100  1.0
  O  O81  1  0.34947200  0.50141600  0.34472800  1.0
  O  O82  1  0.18312900  0.13791700  0.49915700  1.0
  O  O83  1  0.54197500  0.31819400  0.38680600  1.0
  O  O84  1  0.58023200  0.26708100  0.80087100  1.0
  O  O85  1  0.04990400  0.80964200  0.38560700  1.0
  O  O86  1  0.78379000  0.97063900  0.30087100  1.0
  O  O87  1  0.10882600  0.98365900  0.95375100  1.0
  O  O88  1  0.40546800  0.93127100  0.20531100  1.0
  O  O89  1  0.40516900  0.29197500  0.72378100  1.0
  O  O90  1  0.91429700  0.79990400  0.74026200  1.0
  O  O91  1  0.33570300  0.95009600  0.75973800  1.0
  O  O92  1  0.99525500  0.65052800  0.15194300  1.0
  O  O93  1  0.02990900  0.15507500  0.04624900  1.0
  O  O94  1  0.31602800  0.81687100  0.95478800  1.0
  O  O95  1  0.06872900  0.27404000  0.47419700  1.0

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