Basic Information
Formula
CaGa2
MP-ID
mp-11284
Elements
2
Sites
6
Density
4.7202
g/cm³
Volume
126.31
ų
Cell a
4.4433
Å
Cell b
4.4433
Å
Cell c
7.3877
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
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 |
|---|---|---|---|
| 23.11 | 3.8480 | 3.5 | (0,1,-1,0) |
| 23.11 | 3.8480 | 7.0 | (1,0,-1,0) |
| 24.09 | 3.6938 | 24.3 | (0,0,0,2) |
| 26.11 | 3.4128 | 6.5 | (0,1,-1,1) |
| 26.11 | 3.4128 | 13.0 | (1,0,-1,1) |
| 33.63 | 2.6648 | 100.0 | (1,0,-1,2) |
| 40.61 | 2.2216 | 62.8 | (1,1,-2,0) |
| 40.61 | 2.2216 | 31.4 | (2,-1,-1,0) |
| 43.64 | 2.0742 | 36.0 | (1,0,-1,3) |
| 47.77 | 1.9038 | 8.0 | (1,-2,1,2) |
| 47.77 | 1.9038 | 8.0 | (1,1,-2,2) |
| 47.77 | 1.9038 | 8.0 | (2,-1,-1,2) |
| 48.92 | 1.8619 | 1.2 | (0,2,-2,1) |
| 48.92 | 1.8619 | 2.3 | (2,0,-2,1) |
| 49.34 | 1.8469 | 6.2 | (0,0,0,4) |
| 53.72 | 1.7064 | 8.2 | (0,2,-2,2) |
| 53.72 | 1.7064 | 8.2 | (2,-2,0,2) |
| 53.72 | 1.7064 | 8.2 | (2,0,-2,2) |
| 61.13 | 1.5161 | 4.3 | (0,2,-2,3) |
| 61.13 | 1.5161 | 4.3 | (2,-2,0,3) |
| 61.13 | 1.5161 | 4.3 | (2,0,-2,3) |
| 65.75 | 1.4202 | 9.9 | (1,1,-2,4) |
| 65.75 | 1.4202 | 4.9 | (2,-1,-1,4) |
| 67.96 | 1.3793 | 16.8 | (1,0,-1,5) |
Energy Properties
Formation Energy/atom
-0.59501
eV/atom
Energy/atom
-10.56962
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.5696
eV/atom
Volume/atom
21.05
ų
c/a Ratio
1.6627
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
46.436
GPa
GVRH
41.853
GPa
Young's Modulus E
96.552
GPa
Poisson Ratio ν
0.153
Pugh Ratio K/G
1.110
Vickers Hardness Est.
12.738
GPa
Ductility
Ductile
Anisotropy
0.410
Lame λ
18.534
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.667
Element Family
PostTransition-Noble
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4100
Homogeneous Poisson ν
0.1530
Debye Temperature
352.7
K
Sound Velocity
3,271.6
m/s
Homogeneity
0.1530
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11284
Reference Citation
The crystal structure and related material properties of CaGa2 were obtained from the Materials Project database (MP-ID: mp-11284, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_CaGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44326067
_cell_length_b 4.44326293
_cell_length_c 7.38766439
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999072
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGa2
_chemical_formula_sum 'Ca2 Ga4'
_cell_volume 126.31113445
_cell_formula_units_Z 2
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 0.25000000 1.0
Ca Ca1 1 -0.00000000 -0.00000000 0.75000000 1.0
Ga Ga2 1 0.33333300 0.66666700 0.04252573 1.0
Ga Ga3 1 0.66666700 0.33333300 0.54252573 1.0
Ga Ga4 1 0.66666700 0.33333300 0.95747427 1.0
Ga Ga5 1 0.33333300 0.66666700 0.45747427 1.0
