Basic Information
Formula
ZrHgO3
MP-ID
mp-1016871
Elements
3
Sites
5
Density
7.6984
g/cm³
Volume
73.30
ų
Cell a
4.1850
Å
Cell b
4.1850
Å
Cell c
4.1850
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 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.23 | 4.1850 | 11.1 | (1,0,0) |
| 30.20 | 2.9593 | 100.0 | (1,1,0) |
| 37.21 | 2.4162 | 12.4 | (1,1,1) |
| 43.24 | 2.0925 | 28.6 | (2,0,0) |
| 48.65 | 1.8716 | 6.4 | (2,1,0) |
| 53.64 | 1.7085 | 41.2 | (2,1,1) |
| 62.80 | 1.4796 | 18.0 | (2,2,0) |
| 67.10 | 1.3950 | 3.4 | (2,2,1) |
| 71.26 | 1.3234 | 17.9 | (3,1,0) |
| 75.32 | 1.2618 | 4.4 | (3,1,1) |
| 79.30 | 1.2081 | 6.1 | (2,2,2) |
| 83.24 | 1.1607 | 1.7 | (3,2,0) |
| 87.14 | 1.1185 | 22.1 | (3,2,1) |
Energy Properties
Formation Energy/atom
-2.19240
eV/atom
Energy/atom
-6.93265
eV/atom
Energy above Hull
0.3498
eV/atom
Uncorrected Energy
-6.5205
eV/atom
Volume/atom
14.66
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
0.0440
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000600
μB/ų
Elastic Properties
KVRH
146.764
GPa
GVRH
42.062
GPa
Young's Modulus E
115.182
GPa
Poisson Ratio ν
0.369
Pugh Ratio K/G
3.489
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.791
Lame λ
118.723
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
1.1553
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
47.731%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8950
smaller = more stable mixing
VEC
5.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.456
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-1016871
Reference Citation
The crystal structure and related material properties of ZrHgO3 were obtained from the Materials Project database (MP-ID: mp-1016871, 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_ZrHgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18501000
_cell_length_b 4.18501000
_cell_length_c 4.18501000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrHgO3
_chemical_formula_sum 'Zr1 Hg1 O3'
_cell_volume 73.29755705
_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
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg1 1 0.00000000 0.00000000 0.00000000 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
