Na(SnAs)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9378 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Na(SnAs)2

MP-ID

mp-9378

Elements

Sites

Density

5.2446

g/cm³

Volume

129.90

Å³

Cell a

9.5386

Cell b

9.5386

Cell c

9.5386

α Angle

24.37

β Angle

24.37

γ Angle

24.37

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
9.56	9.2509	47.8	(1,1,1)
19.19	4.6255	20.3	(2,2,2)
25.75	3.4599	1.0	(1,0,0)
25.75	3.4599	2.0	(0,1,0)
26.35	3.3820	21.5	(1,1,0)
28.65	3.1157	2.9	(2,1,1)
28.96	3.0836	6.6	(3,3,3)
30.27	2.9528	100.0	(2,1,2)
30.27	2.9528	50.0	(2,2,1)
34.25	2.6184	7.2	(3,2,2)
34.25	2.6184	3.6	(2,3,2)
36.54	2.4594	1.7	(3,2,3)
38.94	2.3127	1.6	(4,4,4)
41.59	2.1715	31.9	(4,3,3)
41.59	2.1715	15.9	(3,4,3)
44.31	2.0441	12.1	(4,3,4)
44.31	2.0441	6.1	(4,4,3)
45.03	2.0133	55.3	(1,0,-1)
46.14	1.9673	4.7	(2,0,1)
46.14	1.9673	2.4	(2,1,0)
49.25	1.8502	5.7	(5,5,5)
49.37	1.8460	1.7	(3,1,2)
49.37	1.8460	6.7	(3,2,1)
49.37	1.8460	1.7	(2,3,1)

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Energy Properties

Formation Energy/atom

-0.24301

eV/atom

Energy/atom

-3.98324

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.8097

eV/atom

Volume/atom

25.98

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Sn · 0.400

Element Family

PostTransition-Noble

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.5464

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.538%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4665

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.433

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.553

Family

Sn-rich Multi-Component

Matrix Element

Sn · 0.400

Related Tasks

Related computation task IDs (5)

aaadmkdb aaaemdre aaaeuhpe aaaexuhj aaafbwix

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9378

Reference Citation

The crystal structure and related material properties of Na(SnAs)2 were obtained from the Materials Project database (MP-ID: mp-9378, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Na(SnAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.53855770
_cell_length_b   9.53855733
_cell_length_c   9.53855830
_cell_angle_alpha   24.37008599
_cell_angle_beta   24.37008760
_cell_angle_gamma   24.37009139
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na(SnAs)2
_chemical_formula_sum   'Na1 Sn2 As2'
_cell_volume   129.89508992
_cell_formula_units_Z   1
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  -0.00000000  0.00000000  -0.00000000  1.0
  Sn  Sn1  1  0.21123572  0.21123572  0.21123572  1.0
  Sn  Sn2  1  0.78876428  0.78876428  0.78876428  1.0
  As  As3  1  0.40667046  0.40667046  0.40667046  1.0
  As  As4  1  0.59332954  0.59332954  0.59332954  1.0

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