Ca(MgSb)2
Elasticity Data ELAMP-ID: mp-9565 · Space group: P-3m1 (#164)
Basic Information
Formula
Ca(MgSb)2
MP-ID
mp-9565
Elements
3
Sites
5
Density
3.8693
g/cm³
Volume
142.57
ų
Cell a
4.6687
Å
Cell b
4.6687
Å
Cell c
7.5527
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 |
|---|---|---|---|
| 21.98 | 4.0432 | 21.4 | (1,0,-1,0) |
| 23.56 | 3.7763 | 22.9 | (0,0,0,2) |
| 24.98 | 3.5646 | 100.0 | (1,0,-1,1) |
| 32.44 | 2.7598 | 15.2 | (1,-1,0,2) |
| 32.44 | 2.7598 | 30.3 | (1,0,-1,2) |
| 38.57 | 2.3344 | 34.6 | (2,-1,-1,0) |
| 38.57 | 2.3344 | 17.3 | (1,1,-2,0) |
| 42.29 | 2.1371 | 40.3 | (1,0,-1,3) |
| 44.83 | 2.0216 | 3.3 | (2,0,-2,0) |
| 45.69 | 1.9856 | 7.9 | (2,-1,-1,2) |
| 45.69 | 1.9856 | 15.8 | (1,1,-2,2) |
| 46.50 | 1.9529 | 6.1 | (2,-2,0,1) |
| 46.50 | 1.9529 | 12.3 | (2,0,-2,1) |
| 48.19 | 1.8882 | 4.3 | (0,0,0,4) |
| 51.26 | 1.7823 | 12.0 | (2,0,-2,2) |
| 53.57 | 1.7108 | 1.4 | (1,0,-1,4) |
| 58.56 | 1.5763 | 15.1 | (2,0,-2,3) |
| 60.59 | 1.5282 | 1.4 | (3,-1,-2,0) |
| 60.59 | 1.5282 | 1.4 | (2,1,-3,0) |
| 61.95 | 1.4978 | 2.6 | (3,-2,-1,1) |
| 61.95 | 1.4978 | 12.8 | (3,-1,-2,1) |
| 63.35 | 1.4680 | 7.4 | (2,-1,-1,4) |
| 63.35 | 1.4680 | 3.7 | (1,1,-2,4) |
| 65.94 | 1.4166 | 7.2 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
-0.77550
eV/atom
Energy/atom
-3.48041
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.2305
eV/atom
Volume/atom
28.51
ų
c/a Ratio
1.6177
Electronic Properties
Metallic
Non-metal
Band Gap
0.793
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
39.782
GPa
GVRH
26.420
GPa
Young's Modulus E
64.894
GPa
Poisson Ratio ν
0.228
Pugh Ratio K/G
1.506
Vickers Hardness Est.
5.412
GPa
Ductility
Ductile
Anisotropy
0.087
Lame λ
22.169
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
0.0870
Homogeneous Poisson ν
0.2280
Debye Temperature
281.9
K
Sound Velocity
2,893.7
m/s
Homogeneity
0.2280
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9565
Reference Citation
The crystal structure and related material properties of Ca(MgSb)2 were obtained from the Materials Project database (MP-ID: mp-9565, 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_Ca(MgSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66870305
_cell_length_b 4.66870288
_cell_length_c 7.55267646
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000834
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(MgSb)2
_chemical_formula_sum 'Ca1 Mg2 Sb2'
_cell_volume 142.56862600
_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
Ca Ca0 1 0.00000000 0.00000000 -0.00000000 1.0
Mg Mg1 1 0.66666700 0.33333300 0.36872006 1.0
Mg Mg2 1 0.33333300 0.66666700 0.63127994 1.0
Sb Sb3 1 0.33333300 0.66666700 0.24514664 1.0
Sb Sb4 1 0.66666700 0.33333300 0.75485336 1.0
