Sr(MgSb)2
Elasticity Data ELAMP-ID: mp-9566 · Space group: P-3m1 (#164)
Basic Information
Formula
Sr(MgSb)2
MP-ID
mp-9566
Elements
3
Sites
5
Density
4.1491
g/cm³
Volume
151.98
ų
Cell a
4.7286
Å
Cell b
4.7286
Å
Cell c
7.8488
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 11.27 | 7.8488 | 3.4 | (0,0,0,1) |
| 21.70 | 4.0951 | 5.4 | (1,0,-1,0) |
| 22.66 | 3.9244 | 11.1 | (0,0,0,2) |
| 24.52 | 3.6306 | 100.0 | (1,0,-1,1) |
| 31.58 | 2.8334 | 53.2 | (1,0,-1,2) |
| 34.27 | 2.6163 | 4.2 | (0,0,0,3) |
| 38.06 | 2.3643 | 52.2 | (2,-1,-1,0) |
| 39.82 | 2.2638 | 1.1 | (2,-1,-1,1) |
| 40.93 | 2.2047 | 34.2 | (1,0,-1,3) |
| 44.75 | 2.0252 | 10.8 | (2,-1,-1,2) |
| 45.80 | 1.9812 | 18.5 | (2,0,-2,1) |
| 46.27 | 1.9622 | 5.1 | (0,0,0,4) |
| 50.26 | 1.8153 | 14.2 | (2,0,-2,2) |
| 52.14 | 1.7541 | 7.5 | (2,-1,-1,3) |
| 57.12 | 1.6124 | 12.6 | (2,0,-2,3) |
| 61.02 | 1.5185 | 15.5 | (3,-1,-2,1) |
| 61.40 | 1.5099 | 13.1 | (2,-1,-1,4) |
| 63.46 | 1.4658 | 10.4 | (1,0,-1,5) |
| 64.74 | 1.4398 | 13.1 | (3,-1,-2,2) |
| 68.77 | 1.3650 | 8.9 | (3,0,-3,0) |
| 70.72 | 1.3321 | 13.1 | (3,-1,-2,3) |
| 73.45 | 1.2893 | 2.4 | (3,0,-3,2) |
| 76.44 | 1.2461 | 4.7 | (1,0,-1,6) |
| 76.46 | 1.2458 | 6.0 | (2,0,-2,5) |
Energy Properties
Formation Energy/atom
-0.81554
eV/atom
Energy/atom
-3.45782
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.8955
eV/atom
Volume/atom
30.40
ų
c/a Ratio
1.6599
Electronic Properties
Metallic
Non-metal
Band Gap
0.981
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
37.968
GPa
GVRH
26.095
GPa
Young's Modulus E
63.693
GPa
Poisson Ratio ν
0.220
Pugh Ratio K/G
1.455
Vickers Hardness Est.
5.693
GPa
Ductility
Ductile
Anisotropy
0.182
Lame λ
20.571
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1820
Homogeneous Poisson ν
0.2200
Debye Temperature
288.8
K
Sound Velocity
2,774.8
m/s
Homogeneity
0.2200
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9566
Reference Citation
The crystal structure and related material properties of Sr(MgSb)2 were obtained from the Materials Project database (MP-ID: mp-9566, 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
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Raw CIF Data
# generated using pymatgen
data_Sr(MgSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72855219
_cell_length_b 4.72855221
_cell_length_c 7.84881873
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999982
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(MgSb)2
_chemical_formula_sum 'Sr1 Mg2 Sb2'
_cell_volume 151.98170297
_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 0.00000000 0.00000000 1.0
Mg Mg1 1 0.66666700 0.33333300 0.37173647 1.0
Mg Mg2 1 0.33333300 0.66666700 0.62826353 1.0
Sb Sb3 1 0.33333300 0.66666700 0.25784015 1.0
Sb Sb4 1 0.66666700 0.33333300 0.74215985 1.0
