Ca(MgAs)2
Elasticity Data ELAMP-ID: mp-9564 · Space group: P-3m1 (#164)
Basic Information
Formula
Ca(MgAs)2
MP-ID
mp-9564
Elements
3
Sites
5
Density
3.3908
g/cm³
Volume
116.81
ų
Cell a
4.3544
Å
Cell b
4.3544
Å
Cell c
7.1140
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 |
|---|---|---|---|
| 23.59 | 3.7710 | 27.2 | (1,0,-1,0) |
| 25.03 | 3.5570 | 30.1 | (0,0,0,2) |
| 26.76 | 3.3318 | 100.0 | (1,-1,0,1) |
| 26.76 | 3.3318 | 50.0 | (1,0,-1,1) |
| 34.67 | 2.5875 | 61.9 | (1,-1,0,2) |
| 34.67 | 2.5875 | 31.0 | (1,0,-1,2) |
| 37.94 | 2.3713 | 5.4 | (0,0,0,3) |
| 41.48 | 2.1772 | 33.9 | (1,-2,1,0) |
| 41.48 | 2.1772 | 67.8 | (2,-1,-1,0) |
| 45.17 | 2.0074 | 66.3 | (1,0,-1,3) |
| 48.27 | 1.8855 | 2.7 | (2,-2,0,0) |
| 48.27 | 1.8855 | 1.4 | (2,0,-2,0) |
| 49.06 | 1.8569 | 9.8 | (1,-2,1,2) |
| 49.06 | 1.8569 | 19.6 | (2,-1,-1,2) |
| 50.05 | 1.8226 | 17.2 | (2,-2,0,1) |
| 50.05 | 1.8226 | 8.6 | (2,0,-2,1) |
| 51.38 | 1.7785 | 6.2 | (0,0,0,4) |
| 55.13 | 1.6659 | 7.7 | (2,-2,0,2) |
| 55.13 | 1.6659 | 7.7 | (0,2,-2,2) |
| 55.13 | 1.6659 | 7.7 | (2,0,-2,2) |
| 57.46 | 1.6037 | 3.0 | (1,-2,1,3) |
| 57.46 | 1.6037 | 5.9 | (2,-1,-1,3) |
| 62.98 | 1.4758 | 16.0 | (2,-2,0,3) |
| 62.98 | 1.4758 | 8.0 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
-1.12912
eV/atom
Energy/atom
-10.08752
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.0875
eV/atom
Volume/atom
23.36
ų
c/a Ratio
1.6338
Electronic Properties
Metallic
Non-metal
Band Gap
1.261
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
50.032
GPa
GVRH
36.090
GPa
Young's Modulus E
87.283
GPa
Poisson Ratio ν
0.209
Pugh Ratio K/G
1.386
Vickers Hardness Est.
8.120
GPa
Ductility
Ductile
Anisotropy
0.038
Lame λ
25.972
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
0.0380
Homogeneous Poisson ν
0.2090
Debye Temperature
522.0
K
Sound Velocity
3,605.3
m/s
Homogeneity
0.2090
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9564
Reference Citation
The crystal structure and related material properties of Ca(MgAs)2 were obtained from the Materials Project database (MP-ID: mp-9564, 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(MgAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35434578
_cell_length_b 4.35434670
_cell_length_c 7.11395737
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000850
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(MgAs)2
_chemical_formula_sum 'Ca1 Mg2 As2'
_cell_volume 116.81208386
_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 0.36502777 1.0
Mg Mg2 1 0.33333300 0.66666700 0.63497223 1.0
As As3 1 0.33333300 0.66666700 0.25097891 1.0
As As4 1 0.66666700 0.33333300 0.74902109 1.0
