CaGe2
传统材料 TRAMP-ID: mp-1009654 · Space group: P-3m1 (#164)
Basic Information
Formula
CaGe2
MP-ID
mp-1009654
Elements
2
Sites
3
Density
4.4566
g/cm³
Volume
69.07
ų
Cell a
4.0172
Å
Cell b
4.0172
Å
Cell c
4.9419
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
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 |
|---|---|---|---|
| 17.95 | 4.9419 | 68.2 | (0,0,0,1) |
| 25.61 | 3.4790 | 5.2 | (1,0,-1,0) |
| 25.61 | 3.4790 | 5.2 | (1,-1,0,0) |
| 25.61 | 3.4790 | 5.2 | (0,1,-1,0) |
| 31.45 | 2.8448 | 98.4 | (1,0,-1,-1) |
| 31.45 | 2.8448 | 1.6 | (1,-1,0,-1) |
| 31.45 | 2.8448 | 1.6 | (1,0,-1,1) |
| 31.45 | 2.8448 | 100.0 | (1,-1,0,1) |
| 31.45 | 2.8448 | 98.4 | (0,1,-1,1) |
| 36.36 | 2.4709 | 13.4 | (0,0,0,2) |
| 45.00 | 2.0145 | 12.0 | (1,0,-1,-2) |
| 45.00 | 2.0145 | 23.7 | (1,-1,0,-2) |
| 45.00 | 2.0145 | 23.7 | (0,1,-1,-2) |
| 45.00 | 2.0145 | 23.7 | (1,0,-1,2) |
| 45.00 | 2.0145 | 12.0 | (1,-1,0,2) |
| 45.00 | 2.0145 | 12.0 | (0,1,-1,2) |
| 45.14 | 2.0086 | 39.8 | (2,-1,-1,0) |
| 45.14 | 2.0086 | 39.8 | (1,1,-2,0) |
| 45.14 | 2.0086 | 39.8 | (1,-2,1,0) |
| 48.95 | 1.8608 | 5.3 | (2,-1,-1,-1) |
| 48.95 | 1.8608 | 5.3 | (1,1,-2,-1) |
| 48.95 | 1.8608 | 5.3 | (2,-1,-1,1) |
| 48.95 | 1.8608 | 5.3 | (1,1,-2,1) |
| 48.95 | 1.8608 | 5.3 | (1,-2,1,-1) |
Energy Properties
Formation Energy/atom
-0.53071
eV/atom
Energy/atom
-12.12480
eV/atom
Energy above Hull
0.0247
eV/atom
Uncorrected Energy
-12.1248
eV/atom
Volume/atom
23.02
ų
c/a Ratio
1.2302
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ge · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.686
Family
Binary Alloy
Matrix Element
Ge · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009654
Reference Citation
The crystal structure and related material properties of CaGe2 were obtained from the Materials Project database (MP-ID: mp-1009654, 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_CaGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01716256
_cell_length_b 4.01714677
_cell_length_c 4.94187120
_cell_angle_alpha 89.99997010
_cell_angle_beta 90.00014533
_cell_angle_gamma 119.99999145
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGe2
_chemical_formula_sum 'Ca1 Ge2'
_cell_volume 69.06518783
_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
Ge Ge1 1 0.66666700 0.33333400 0.60388767 1.0
Ge Ge2 1 0.33333300 0.66666600 0.39611233 1.0
