Basic Information
Formula
Sr3SbAs
MP-ID
mp-1013541
Elements
3
Sites
5
Density
3.3454
g/cm³
Volume
228.10
ų
Cell a
6.1100
Å
Cell b
6.1100
Å
Cell c
6.1100
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.50 | 6.1100 | 43.0 | (1,0,0) |
| 20.56 | 4.3204 | 27.3 | (1,1,0) |
| 25.25 | 3.5276 | 44.3 | (1,1,1) |
| 29.23 | 3.0550 | 100.0 | (2,0,0) |
| 32.78 | 2.7325 | 23.9 | (2,1,0) |
| 36.01 | 2.4944 | 12.9 | (2,1,1) |
| 41.82 | 2.1602 | 74.8 | (2,2,0) |
| 44.48 | 2.0367 | 12.6 | (2,2,1) |
| 47.03 | 1.9322 | 6.0 | (3,1,0) |
| 49.48 | 1.8422 | 20.8 | (3,1,1) |
| 51.84 | 1.7638 | 26.4 | (2,2,2) |
| 54.12 | 1.6946 | 5.6 | (3,2,0) |
| 56.34 | 1.6330 | 6.9 | (3,2,1) |
| 60.62 | 1.5275 | 12.3 | (4,0,0) |
| 62.69 | 1.4819 | 7.2 | (3,2,2) |
| 64.73 | 1.4401 | 3.4 | (4,1,1) |
| 66.73 | 1.4017 | 8.5 | (3,3,1) |
| 68.70 | 1.3662 | 33.8 | (4,2,0) |
| 70.65 | 1.3333 | 5.0 | (4,2,1) |
| 72.57 | 1.3027 | 1.6 | (3,3,2) |
| 76.36 | 1.2472 | 25.1 | (4,2,2) |
| 78.23 | 1.2220 | 2.4 | (4,3,0) |
| 80.09 | 1.1983 | 3.7 | (4,3,1) |
| 81.93 | 1.1759 | 6.5 | (3,3,3) |
Energy Properties
Formation Energy/atom
-0.43724
eV/atom
Energy/atom
-3.21252
eV/atom
Energy above Hull
0.6555
eV/atom
Uncorrected Energy
-3.2125
eV/atom
Volume/atom
45.62
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 0.600
Element Family
Alkali-AlkEarth
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.687%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5722
smaller = more stable mixing
VEC
2.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1013541
Reference Citation
The crystal structure and related material properties of Sr3SbAs were obtained from the Materials Project database (MP-ID: mp-1013541, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Sr3SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11000000
_cell_length_b 6.11000000
_cell_length_c 6.11000000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3SbAs
_chemical_formula_sum 'Sr3 Sb1 As1'
_cell_volume 228.09913100
_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
Sr Sr0 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1.0
As As4 1 0.00000000 0.00000000 0.00000000 1.0
