Basic Information
Formula
ZnGeO3
MP-ID
mp-1016930
Elements
3
Sites
5
Density
5.9918
g/cm³
Volume
51.56
ų
Cell a
3.7220
Å
Cell b
3.7220
Å
Cell c
3.7220
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.91 | 3.7220 | 3.5 | (1,0,0) |
| 34.07 | 2.6318 | 100.0 | (1,1,0) |
| 42.05 | 2.1489 | 4.1 | (1,1,1) |
| 48.94 | 1.8610 | 38.0 | (2,0,0) |
| 55.18 | 1.6645 | 1.0 | (2,1,0) |
| 60.98 | 1.5195 | 37.2 | (2,1,1) |
| 71.73 | 1.3159 | 21.3 | (2,2,0) |
| 81.84 | 1.1770 | 15.9 | (3,1,0) |
Energy Properties
Formation Energy/atom
-1.41053
eV/atom
Energy/atom
-5.55586
eV/atom
Energy above Hull
0.6150
eV/atom
Uncorrected Energy
-5.1437
eV/atom
Volume/atom
10.31
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
190.693
GPa
GVRH
76.932
GPa
Young's Modulus E
203.438
GPa
Poisson Ratio ν
0.322
Pugh Ratio K/G
2.479
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.254
Lame λ
139.405
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
1.2997
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.914%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7969
smaller = more stable mixing
VEC
5.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.515
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016930
Reference Citation
The crystal structure and related material properties of ZnGeO3 were obtained from the Materials Project database (MP-ID: mp-1016930, 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_ZnGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72196100
_cell_length_b 3.72196100
_cell_length_c 3.72196100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnGeO3
_chemical_formula_sum 'Zn1 Ge1 O3'
_cell_volume 51.56030223
_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
Zn Zn0 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
