SrNd5Fe6(AsO)6

High-Entropy Materials HEA

MP-ID: mp-694989 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

SrNd5Fe6(AsO)6

MP-ID

mp-694989

Elements

Sites

Density

5.9547

g/cm³

Volume

942.24

Å³

Cell a

9.1788

Cell b

10.1941

Cell c

11.6065

α Angle

73.44

β Angle

71.52

γ Angle

68.79

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
9.48	9.3252	10.5	(0,1,0)
11.28	7.8463	1.2	(0,1,1)
11.78	7.5109	1.7	(1,0,1)
11.96	7.3969	1.2	(1,1,0)
19.03	4.6626	10.9	(0,2,0)
23.67	3.7593	2.4	(2,2,2)
23.69	3.7563	2.5	(1,1,-2)
23.69	3.7554	2.6	(2,0,2)
23.71	3.7533	2.6	(1,-1,-2)
28.72	3.1084	7.9	(0,3,0)
28.96	3.0833	99.3	(2,3,2)
28.98	3.0814	100.0	(1,2,-2)
29.00	3.0791	99.7	(2,-1,2)
29.01	3.0782	99.1	(1,-2,-2)
30.81	2.9019	39.7	(3,1,0)
30.82	2.9016	39.7	(1,1,4)
32.29	2.7722	20.7	(3,2,0)
32.31	2.7708	20.8	(1,2,4)
32.31	2.7704	20.2	(1,0,4)
32.33	2.7695	20.3	(3,0,0)
36.22	2.4798	17.3	(2,4,2)
36.24	2.4787	16.8	(1,3,-2)
36.27	2.4765	16.7	(2,-2,2)
36.28	2.4762	17.0	(1,-3,-2)

Get direct link

Energy Properties

Formation Energy/atom

-1.58708

eV/atom

Energy/atom

-7.17299

eV/atom

Energy above Hull

0.2731

eV/atom

Uncorrected Energy

-6.4372

eV/atom

Volume/atom

19.63

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

46.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.048820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.250

Element Family

3d-TM

Solute Fraction

0.750

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.4989

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

12.4621

J/mol·K

Ω Parameter

10.4972

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.143%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8451

smaller = more stable mixing

VEC

4.458

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9313

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebgzq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-694989

Reference Citation

The crystal structure and related material properties of SrNd5Fe6(AsO)6 were obtained from the Materials Project database (MP-ID: mp-694989, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_SrNd5Fe6(AsO)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.17875100
_cell_length_b   10.19410720
_cell_length_c   11.60651037
_cell_angle_alpha   73.43616721
_cell_angle_beta   71.52431736
_cell_angle_gamma   68.78643916
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrNd5Fe6(AsO)6
_chemical_formula_sum   'Sr2 Nd10 Fe12 As12 O12'
_cell_volume   942.23585047
_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
  Sr  Sr0  1  0.71024100  0.86688900  0.23024600  1.0
  Sr  Sr1  1  0.28975900  0.13311100  0.76975400  1.0
  Nd  Nd2  1  0.37521000  0.87885300  0.06056900  1.0
  Nd  Nd3  1  0.95834300  0.11909700  0.10521500  1.0
  Nd  Nd4  1  0.29427600  0.12257000  0.26993800  1.0
  Nd  Nd5  1  0.04087000  0.87821300  0.39505400  1.0
  Nd  Nd6  1  0.37377200  0.88074400  0.56232900  1.0
  Nd  Nd7  1  0.62622800  0.11925600  0.43767100  1.0
  Nd  Nd8  1  0.95913000  0.12178700  0.60494600  1.0
  Nd  Nd9  1  0.70572400  0.87743000  0.73006200  1.0
  Nd  Nd10  1  0.04165700  0.88090300  0.89478500  1.0
  Nd  Nd11  1  0.62479000  0.12114700  0.93943100  1.0
  Fe  Fe12  1  0.33469800  0.49947700  0.03947700  1.0
  Fe  Fe13  1  0.66378200  0.49821600  0.21037500  1.0
  Fe  Fe14  1  0.99937600  0.50020200  0.12441000  1.0
  Fe  Fe15  1  0.33261300  0.49874300  0.29052400  1.0
  Fe  Fe16  1  0.99978700  0.49912700  0.37525800  1.0
  Fe  Fe17  1  0.33207600  0.50151100  0.54041200  1.0
  Fe  Fe18  1  0.66792400  0.49848900  0.45958800  1.0
  Fe  Fe19  1  0.00021300  0.50087300  0.62474200  1.0
  Fe  Fe20  1  0.66738700  0.50125700  0.70947600  1.0
  Fe  Fe21  1  0.00062400  0.49979800  0.87559000  1.0
  Fe  Fe22  1  0.33621800  0.50178400  0.78962500  1.0
  Fe  Fe23  1  0.66530200  0.50052300  0.96052300  1.0
  As  As24  1  0.77387200  0.67285200  0.01270300  1.0
  As  As25  1  0.55841100  0.32429500  0.15389800  1.0
  As  As26  1  0.11242700  0.67147300  0.17843200  1.0
  As  As27  1  0.44182400  0.67269700  0.34650800  1.0
  As  As28  1  0.89219300  0.32541100  0.31879900  1.0
  As  As29  1  0.22503100  0.32585100  0.48697000  1.0
  As  As30  1  0.77496900  0.67414900  0.51303000  1.0
  As  As31  1  0.10780700  0.67458900  0.68120100  1.0
  As  As32  1  0.55817600  0.32730300  0.65349200  1.0
  As  As33  1  0.88757300  0.32852700  0.82156800  1.0
  As  As34  1  0.44158900  0.67570500  0.84610200  1.0
  As  As35  1  0.22612800  0.32714800  0.98729700  1.0
  O  O36  1  0.83535700  0.00600200  0.03499300  1.0
  O  O37  1  0.49114900  0.00692700  0.12196300  1.0
  O  O38  1  0.16722800  0.99859100  0.20986000  1.0
  O  O39  1  0.49094500  0.00704200  0.37881400  1.0
  O  O40  1  0.83783600  0.00372600  0.29444600  1.0
  O  O41  1  0.16462500  0.00115700  0.45716700  1.0
  O  O42  1  0.83537500  0.99884300  0.54283300  1.0
  O  O43  1  0.16216400  0.99627400  0.70555400  1.0
  O  O44  1  0.50905500  0.99295800  0.62118600  1.0
  O  O45  1  0.83277200  0.00140900  0.79014000  1.0
  O  O46  1  0.50885100  0.99307300  0.87803700  1.0
  O  O47  1  0.16464300  0.99399800  0.96500700  1.0

Get direct link