Ba2CuHgO4
High-Entropy Materials HEA Elasticity Data ELAMP-ID: mp-6562 · Space group: P4/mmm (#123)
Basic Information
Formula
Ba2CuHgO4
MP-ID
mp-6562
Elements
4
Sites
8
Density
6.5820
g/cm³
Volume
152.07
ų
Cell a
3.9337
Å
Cell b
3.9337
Å
Cell c
9.8276
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 18.05 | 4.9138 | 1.8 | (0,0,2) |
| 24.37 | 3.6520 | 40.7 | (1,0,1) |
| 27.22 | 3.2759 | 12.8 | (0,0,3) |
| 29.08 | 3.0709 | 100.0 | (1,0,2) |
| 32.18 | 2.7816 | 55.3 | (1,1,0) |
| 33.48 | 2.6764 | 2.6 | (1,1,1) |
| 35.67 | 2.5173 | 4.1 | (1,0,3) |
| 36.57 | 2.4569 | 9.5 | (0,0,4) |
| 42.64 | 2.1203 | 23.9 | (1,1,3) |
| 43.43 | 2.0839 | 9.1 | (1,0,4) |
| 46.15 | 1.9669 | 25.1 | (2,0,0) |
| 49.50 | 1.8414 | 10.9 | (1,1,4) |
| 52.01 | 1.7583 | 17.9 | (1,0,5) |
| 52.87 | 1.7317 | 10.2 | (2,1,1) |
| 54.41 | 1.6863 | 8.5 | (2,0,3) |
| 55.48 | 1.6563 | 33.4 | (2,1,2) |
| 56.16 | 1.6379 | 3.5 | (0,0,6) |
| 59.66 | 1.5499 | 1.5 | (2,1,3) |
| 60.28 | 1.5355 | 8.4 | (2,0,4) |
| 61.31 | 1.5121 | 1.4 | (1,0,6) |
| 65.23 | 1.4304 | 5.3 | (2,1,4) |
| 66.21 | 1.4114 | 6.6 | (1,1,6) |
| 67.33 | 1.3908 | 7.8 | (2,2,0) |
| 72.05 | 1.3108 | 13.7 | (2,1,5) |
Energy Properties
Formation Energy/atom
-1.95302
eV/atom
Energy/atom
-5.45785
eV/atom
Energy above Hull
0.0234
eV/atom
Uncorrected Energy
-5.1144
eV/atom
Volume/atom
19.01
ų
c/a Ratio
2.4983
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
0.000000
μB/ų
Elastic Properties
KVRH
66.455
GPa
GVRH
24.898
GPa
Young's Modulus E
66.401
GPa
Poisson Ratio ν
0.333
Pugh Ratio K/G
2.669
Vickers Hardness Est.
1.159
GPa
Ductility
Brittle
Anisotropy
1.704
Lame λ
49.856
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
38.4388
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.518%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0776
smaller = more stable mixing
VEC
5.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.125
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
IM
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.7040
Homogeneous Poisson ν
0.3330
Debye Temperature
320.4
K
Sound Velocity
2,181.9
m/s
Homogeneity
0.3330
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-6562
Reference Citation
The crystal structure and related material properties of Ba2CuHgO4 were obtained from the Materials Project database (MP-ID: mp-6562, 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_Ba2CuHgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93371400
_cell_length_b 3.93371400
_cell_length_c 9.82760200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CuHgO4
_chemical_formula_sum 'Ba2 Cu1 Hg1 O4'
_cell_volume 152.07335344
_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
Ba Ba0 1 0.50000000 0.50000000 0.69559700 1.0
Ba Ba1 1 0.50000000 0.50000000 0.30440300 1.0
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.00000000 0.00000000 0.79497100 1.0
O O5 1 0.00000000 0.00000000 0.20502900 1.0
O O6 1 0.00000000 0.50000000 0.50000000 1.0
O O7 1 0.50000000 0.00000000 0.50000000 1.0
