CaGa2
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-992 · Space group: P6/mmm (#191)
Basic Information
Formula
CaGa2
MP-ID
mp-992
Elements
2
Sites
3
Density
4.3378
g/cm³
Volume
68.72
ų
Cell a
4.2389
Å
Cell b
4.2389
Å
Cell c
4.4164
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 20.11 | 4.4164 | 40.8 | (0,0,0,1) |
| 24.25 | 3.6710 | 4.4 | (1,0,-1,0) |
| 24.25 | 3.6710 | 2.2 | (0,1,-1,0) |
| 31.70 | 2.8231 | 100.0 | (1,0,-1,1) |
| 40.87 | 2.2082 | 21.8 | (0,0,0,2) |
| 42.66 | 2.1194 | 19.2 | (2,-1,-1,0) |
| 42.66 | 2.1194 | 38.4 | (1,1,-2,0) |
| 47.59 | 1.9108 | 8.8 | (2,-1,-1,1) |
| 47.59 | 1.9108 | 17.6 | (1,1,-2,1) |
| 48.08 | 1.8922 | 1.6 | (1,0,-1,2) |
| 54.11 | 1.6949 | 13.6 | (2,0,-2,1) |
| 54.11 | 1.6949 | 6.8 | (0,2,-2,1) |
| 60.55 | 1.5291 | 12.9 | (2,-1,-1,2) |
| 60.55 | 1.5291 | 25.8 | (1,1,-2,2) |
| 63.16 | 1.4721 | 1.9 | (0,0,0,3) |
| 68.70 | 1.3664 | 9.5 | (1,0,-1,3) |
| 71.24 | 1.3237 | 5.7 | (3,-1,-2,1) |
| 71.24 | 1.3237 | 5.7 | (2,1,-3,1) |
| 71.24 | 1.3237 | 5.7 | (1,2,-3,1) |
| 78.10 | 1.2237 | 5.9 | (3,0,-3,0) |
| 78.10 | 1.2237 | 3.0 | (0,3,-3,0) |
| 79.23 | 1.2091 | 1.9 | (2,-1,-1,3) |
| 79.23 | 1.2091 | 3.9 | (1,1,-2,3) |
| 81.65 | 1.1792 | 3.6 | (3,0,-3,1) |
Energy Properties
Formation Energy/atom
-0.57803
eV/atom
Energy/atom
-10.55264
eV/atom
Energy above Hull
0.0170
eV/atom
Uncorrected Energy
-10.5526
eV/atom
Volume/atom
22.91
ų
c/a Ratio
1.0419
Electronic Properties
Metallic
Metal
Band Gap
0
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
37.610
GPa
GVRH
27.803
GPa
Young's Modulus E
66.919
GPa
Poisson Ratio ν
0.203
Pugh Ratio K/G
1.353
Vickers Hardness Est.
6.824
GPa
Ductility
Ductile
Anisotropy
4.625
Lame λ
19.075
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.691
Family
Binary Alloy
Matrix Element
Ga · 0.667
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.6250
Homogeneous Poisson ν
0.2030
Debye Temperature
293.0
K
Sound Velocity
2,796.0
m/s
Homogeneity
0.2030
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-992
Reference Citation
The crystal structure and related material properties of CaGa2 were obtained from the Materials Project database (MP-ID: mp-992, 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_CaGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23885870
_cell_length_b 4.23885752
_cell_length_c 4.41640909
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000917
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGa2
_chemical_formula_sum 'Ca1 Ga2'
_cell_volume 68.72229365
_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
Ga Ga1 1 0.33333300 0.66666700 0.50000000 1.0
Ga Ga2 1 0.66666700 0.33333300 0.50000000 1.0
