Sr(MgAs)2
Elasticity Data ELAMP-ID: mp-863260 · Space group: P-3m1 (#164)
Basic Information
Formula
Sr(MgAs)2
MP-ID
mp-863260
Elements
3
Sites
5
Density
3.7923
g/cm³
Volume
125.26
ų
Cell a
4.4167
Å
Cell b
4.4166
Å
Cell c
7.4152
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 |
|---|---|---|---|
| 11.94 | 7.4152 | 20.1 | (0,0,0,1) |
| 24.00 | 3.7076 | 12.6 | (0,0,0,2) |
| 26.22 | 3.3994 | 100.0 | (1,-1,0,1) |
| 26.22 | 3.3993 | 100.0 | (1,0,-1,-1) |
| 26.22 | 3.3993 | 100.0 | (0,1,-1,1) |
| 33.67 | 2.6622 | 41.0 | (1,-1,0,2) |
| 33.67 | 2.6622 | 23.2 | (1,-1,0,-2) |
| 33.67 | 2.6622 | 23.2 | (1,0,-1,2) |
| 33.67 | 2.6622 | 23.2 | (0,1,-1,-2) |
| 33.67 | 2.6622 | 81.9 | (1,0,-1,-2) |
| 36.35 | 2.4717 | 24.8 | (0,0,0,3) |
| 40.86 | 2.2083 | 57.5 | (2,-1,-1,0) |
| 40.86 | 2.2083 | 57.5 | (1,-2,1,0) |
| 40.87 | 2.2083 | 57.5 | (1,1,-2,0) |
| 43.60 | 2.0760 | 6.5 | (1,-1,0,3) |
| 43.60 | 2.0760 | 24.2 | (1,-1,0,-3) |
| 43.60 | 2.0760 | 24.2 | (1,0,-1,3) |
| 43.60 | 2.0760 | 24.2 | (0,1,-1,-3) |
| 43.60 | 2.0760 | 6.5 | (1,0,-1,-3) |
| 43.60 | 2.0760 | 6.5 | (0,1,-1,3) |
| 47.95 | 1.8973 | 1.9 | (2,-1,-1,2) |
| 47.95 | 1.8973 | 1.9 | (1,-2,1,2) |
| 47.95 | 1.8973 | 1.9 | (2,-1,-1,-2) |
| 47.95 | 1.8973 | 1.9 | (1,-2,1,-2) |
Energy Properties
Formation Energy/atom
-1.14627
eV/atom
Energy/atom
-11.72614
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.7261
eV/atom
Volume/atom
25.05
ų
c/a Ratio
1.6789
Electronic Properties
Metallic
Non-metal
Band Gap
1.346
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
47.545
GPa
GVRH
35.480
GPa
Young's Modulus E
85.237
GPa
Poisson Ratio ν
0.201
Pugh Ratio K/G
1.340
Vickers Hardness Est.
8.456
GPa
Ductility
Ductile
Anisotropy
0.055
Lame λ
23.892
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
0.0550
Homogeneous Poisson ν
0.2010
Debye Temperature
620.2
K
Sound Velocity
3,377.2
m/s
Homogeneity
0.2010
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-863260
Reference Citation
The crystal structure and related material properties of Sr(MgAs)2 were obtained from the Materials Project database (MP-ID: mp-863260, 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(MgAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41664693
_cell_length_b 4.41664191
_cell_length_c 7.41514765
_cell_angle_alpha 90.00016202
_cell_angle_beta 89.99981769
_cell_angle_gamma 120.00187301
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(MgAs)2
_chemical_formula_sum 'Sr1 Mg2 As2'
_cell_volume 125.26424045
_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 -0.00000001 0.00000002 0.00000004 1.0
Mg Mg1 1 0.66666999 0.33332950 0.37093538 1.0
Mg Mg2 1 0.33332953 0.66667063 0.62906456 1.0
As As3 1 0.33332764 0.66667180 0.26262806 1.0
As As4 1 0.66667184 0.33332805 0.73737195 1.0
