Basic Information
Formula
HgGeO3
MP-ID
mp-1017447
Elements
3
Sites
5
Density
9.5668
g/cm³
Volume
55.76
ų
Cell a
3.8203
Å
Cell b
3.8203
Å
Cell c
3.8203
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 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.28 | 3.8203 | 19.7 | (1,0,0) |
| 33.16 | 2.7014 | 100.0 | (1,1,0) |
| 40.92 | 2.2057 | 16.9 | (1,1,1) |
| 47.61 | 1.9102 | 28.1 | (2,0,0) |
| 53.65 | 1.7085 | 9.9 | (2,1,0) |
| 59.25 | 1.5596 | 39.4 | (2,1,1) |
| 69.61 | 1.3507 | 17.3 | (2,2,0) |
| 74.51 | 1.2734 | 5.2 | (2,2,1) |
| 79.31 | 1.2081 | 17.6 | (3,1,0) |
| 84.02 | 1.1519 | 5.9 | (3,1,1) |
| 88.70 | 1.1028 | 6.2 | (2,2,2) |
Energy Properties
Formation Energy/atom
-1.17276
eV/atom
Energy/atom
-5.12808
eV/atom
Energy above Hull
0.3753
eV/atom
Uncorrected Energy
-4.7159
eV/atom
Volume/atom
11.15
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
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
172.111
GPa
GVRH
64.611
GPa
Young's Modulus E
172.275
GPa
Poisson Ratio ν
0.333
Pugh Ratio K/G
2.664
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.264
Lame λ
129.037
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
1.1094
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.858%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7030
smaller = more stable mixing
VEC
5.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.293
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-1017447
Reference Citation
The crystal structure and related material properties of HgGeO3 were obtained from the Materials Project database (MP-ID: mp-1017447, 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_HgGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82031000
_cell_length_b 3.82031000
_cell_length_c 3.82031000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgGeO3
_chemical_formula_sum 'Hg1 Ge1 O3'
_cell_volume 55.75654003
_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
Hg Hg0 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
