Ca2Ge
弹性数据 ELAMP-ID: mp-1009755 · Space group: Fm-3m (#225)
Basic Information
Formula
Ca2Ge
MP-ID
mp-1009755
Elements
2
Sites
3
Density
2.7334
g/cm³
Volume
92.82
ų
Cell a
5.0823
Å
Cell b
5.0823
Å
Cell c
5.0823
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.41 | 4.1497 | 53.7 | (1,1,1) |
| 35.32 | 2.5411 | 100.0 | (2,1,1) |
| 41.68 | 2.1671 | 28.0 | (2,2,1) |
| 50.81 | 1.7969 | 16.7 | (2,2,0) |
| 55.75 | 1.6489 | 11.7 | (3,1,1) |
| 63.40 | 1.4671 | 32.8 | (3,3,2) |
| 67.74 | 1.3832 | 8.6 | (3,3,3) |
| 74.71 | 1.2706 | 9.9 | (4,2,2) |
| 78.77 | 1.2149 | 8.3 | (4,3,2) |
| 85.43 | 1.1364 | 13.7 | (4,3,1) |
| 89.39 | 1.0961 | 3.1 | (4,4,3) |
Energy Properties
Formation Energy/atom
-0.71495
eV/atom
Energy/atom
-10.03114
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.0311
eV/atom
Volume/atom
30.94
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.570
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
34.833
GPa
GVRH
23.956
GPa
Young's Modulus E
58.465
GPa
Poisson Ratio ν
0.220
Pugh Ratio K/G
1.454
Vickers Hardness Est.
5.275
GPa
Ductility
Ductile
Anisotropy
0.375
Lame λ
18.862
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.667
Element Family
Alkali-AlkEarth
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3750
Homogeneous Poisson ν
0.2200
Debye Temperature
310.5
K
Sound Velocity
3,275.5
m/s
Homogeneity
0.2200
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009755
Reference Citation
The crystal structure and related material properties of Ca2Ge were obtained from the Materials Project database (MP-ID: mp-1009755, 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_Ca2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08226682
_cell_length_b 5.08226682
_cell_length_c 5.08226682
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Ge
_chemical_formula_sum 'Ca2 Ge1'
_cell_volume 92.82338182
_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 0.25000000 0.25000000 0.25000000 1.0
Ca Ca1 1 0.75000000 0.75000000 0.75000000 1.0
Ge Ge2 1 -0.00000000 -0.00000000 -0.00000000 1.0
