CaGeO3
Elasticity Data ELAMP-ID: mp-1016884 · Space group: Pm-3m (#221)
Basic Information
Formula
CaGeO3
MP-ID
mp-1016884
Elements
3
Sites
5
Density
4.9285
g/cm³
Volume
54.15
ų
Cell a
3.7832
Å
Cell b
3.7832
Å
Cell c
3.7832
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.52 | 3.7832 | 30.5 | (1,0,0) |
| 33.50 | 2.6752 | 100.0 | (1,1,0) |
| 48.10 | 1.8916 | 45.2 | (2,0,0) |
| 54.21 | 1.6919 | 11.9 | (2,1,0) |
| 59.89 | 1.5445 | 37.0 | (2,1,1) |
| 70.39 | 1.3376 | 25.0 | (2,2,0) |
| 75.37 | 1.2611 | 5.3 | (3,0,0) |
| 80.24 | 1.1964 | 15.8 | (3,1,0) |
| 89.80 | 1.0921 | 8.4 | (2,2,2) |
Energy Properties
Formation Energy/atom
-2.57921
eV/atom
Energy/atom
-6.87371
eV/atom
Energy above Hull
0.1708
eV/atom
Uncorrected Energy
-6.4615
eV/atom
Volume/atom
10.83
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.502
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
172.617
GPa
GVRH
115.281
GPa
Young's Modulus E
282.872
GPa
Poisson Ratio ν
0.227
Pugh Ratio K/G
1.497
Vickers Hardness Est.
17.046
GPa
Ductility
Ductile
Anisotropy
0.102
Lame λ
95.763
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1020
Homogeneous Poisson ν
0.2270
Debye Temperature
810.9
K
Sound Velocity
5,355.1
m/s
Homogeneity
0.2270
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016884
Reference Citation
The crystal structure and related material properties of CaGeO3 were obtained from the Materials Project database (MP-ID: mp-1016884, 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_CaGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78323700
_cell_length_b 3.78323700
_cell_length_c 3.78323700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGeO3
_chemical_formula_sum 'Ca1 Ge1 O3'
_cell_volume 54.14902551
_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 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
