Na2Mo2As3O16

High-Entropy Materials HEA

MP-ID: mp-1181288 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Na2Mo2As3O16

MP-ID

mp-1181288

Elements

Sites

Density

3.0987

g/cm³

Volume

770.19

Å³

Cell a

7.9263

Cell b

11.5761

Cell c

9.4771

α Angle

105.23

β Angle

101.61

γ Angle

106.08

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

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
8.45	10.4671	2.6	(0,1,0)
10.13	8.7357	88.5	(0,0,1)
10.77	8.2114	100.0	(0,1,-1)
12.15	7.2833	45.4	(1,-1,0)
12.16	7.2760	22.5	(1,0,0)
13.34	6.6381	10.8	(1,0,-1)
15.25	5.8092	10.3	(0,1,1)
15.36	5.7681	6.3	(1,-1,-1)
16.31	5.4349	27.4	(1,-1,1)
16.54	5.3596	22.0	(0,2,-1)
18.03	4.9211	25.3	(1,0,1)
18.75	4.7314	41.4	(1,-2,1)
19.19	4.6254	1.4	(0,1,-2)
20.33	4.3679	2.0	(0,0,2)
20.39	4.3558	38.9	(1,0,-2)
21.65	4.1057	7.2	(0,2,-2)
22.57	3.9401	4.6	(0,2,1)
22.91	3.8821	3.4	(2,-1,0)
23.24	3.8275	36.0	(2,-1,-1)
24.05	3.6999	11.6	(0,3,-1)
24.13	3.6876	15.1	(1,-3,0)
24.17	3.6825	4.2	(1,-3,1)
24.39	3.6499	4.1	(1,-1,2)
24.44	3.6417	13.7	(2,-2,0)

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Energy Properties

Formation Energy/atom

-1.07475

eV/atom

Energy/atom

-6.18573

eV/atom

Energy above Hull

0.6677

eV/atom

Uncorrected Energy

-5.9073

eV/atom

Volume/atom

16.74

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9544

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.696

Element Family

Metalloid-Nonmetal

Solute Fraction

0.304

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9429

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8392

J/mol·K

Ω Parameter

5.2173

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.404%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8084

smaller = more stable mixing

VEC

3.783

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.698

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6802

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedsco

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1181288

Reference Citation

The crystal structure and related material properties of Na2Mo2As3O16 were obtained from the Materials Project database (MP-ID: mp-1181288, database version v2026.04.13).

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_Na2Mo2As3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92633274
_cell_length_b   11.57607559
_cell_length_c   9.47711711
_cell_angle_alpha   105.23154463
_cell_angle_beta   101.60908236
_cell_angle_gamma   106.08123552
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Mo2As3O16
_chemical_formula_sum   'Na4 Mo4 As6 O32'
_cell_volume   770.18802540
_cell_formula_units_Z   2
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
  Na  Na0  1  0.82911600  0.96490900  0.21607500  1.0
  Na  Na1  1  0.17088400  0.03509100  0.78392500  1.0
  Na  Na2  1  0.28108900  0.35732800  0.47081000  1.0
  Na  Na3  1  0.71891100  0.64267200  0.52919000  1.0
  Mo  Mo4  1  0.56507200  0.90911200  0.85018000  1.0
  Mo  Mo5  1  0.43492800  0.09088800  0.14982000  1.0
  Mo  Mo6  1  0.74088800  0.20541000  0.93947700  1.0
  Mo  Mo7  1  0.25911200  0.79459000  0.06052300  1.0
  As  As8  1  0.10117500  0.44529400  0.18735200  1.0
  As  As9  1  0.89882500  0.55470600  0.81264800  1.0
  As  As10  1  0.80227900  0.32751400  0.37039800  1.0
  As  As11  1  0.19772100  0.67248600  0.62960200  1.0
  As  As12  1  0.48147400  0.39858900  0.15320200  1.0
  As  As13  1  0.51852600  0.60141100  0.84679800  1.0
  O  O14  1  0.62830600  0.77446800  0.89994000  1.0
  O  O15  1  0.37169400  0.22553200  0.10006000  1.0
  O  O16  1  0.53379500  0.86227600  0.65560800  1.0
  O  O17  1  0.46620500  0.13772400  0.34439200  1.0
  O  O18  1  0.79505700  0.03154100  0.94172300  1.0
  O  O19  1  0.20494300  0.96845900  0.05827700  1.0
  O  O20  1  0.49088000  0.06648200  0.90094800  1.0
  O  O21  1  0.50912000  0.93351800  0.09905200  1.0
  O  O22  1  0.73480500  0.19116500  0.75367200  1.0
  O  O23  1  0.26519500  0.80883500  0.24632800  1.0
  O  O24  1  0.00432500  0.28747700  0.04526900  1.0
  O  O25  1  0.99567500  0.71252300  0.95473100  1.0
  O  O26  1  0.71270900  0.19519500  0.19041900  1.0
  O  O27  1  0.28729100  0.80480500  0.80958100  1.0
  O  O28  1  0.68502700  0.34402500  0.00454000  1.0
  O  O29  1  0.31497300  0.65597500  0.99546000  1.0
  O  O30  1  0.32490400  0.43739500  0.27216900  1.0
  O  O31  1  0.67509600  0.56260500  0.72783100  1.0
  O  O32  1  0.02167900  0.41307000  0.34843300  1.0
  O  O33  1  0.97832100  0.58693000  0.65156700  1.0
  O  O34  1  0.66330400  0.42800600  0.32693700  1.0
  O  O35  1  0.33669600  0.57199400  0.67306300  1.0
  O  O36  1  0.81063400  0.97772500  0.49210300  1.0
  O  O37  1  0.18936600  0.02227500  0.50789700  1.0
  O  O38  1  0.71985600  0.71944400  0.18742700  1.0
  O  O39  1  0.28014400  0.28055600  0.81257300  1.0
  O  O40  1  0.09082700  0.13917100  0.37117900  1.0
  O  O41  1  0.90917300  0.86082900  0.62882100  1.0
  O  O42  1  0.16297000  0.13003800  0.51166700  1.0
  O  O43  1  0.83703000  0.86996200  0.48833300  1.0
  O  O44  1  0.36879000  0.33188400  0.73570500  1.0
  O  O45  1  0.63121000  0.66811600  0.26429500  1.0

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