CuHgO2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-996973 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

CuHgO2

MP-ID

mp-996973

Elements

Sites

Density

8.3133

g/cm³

Volume

59.15

Å³

Cell a

3.8581

Cell b

3.8581

Cell c

6.3756

α Angle

62.92

β Angle

62.92

γ Angle

45.80

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.99	5.5429	68.5	(0,0,1)
25.12	3.5446	15.7	(1,1,1)
28.90	3.0898	100.0	(1,1,0)
30.92	2.8924	66.8	(1,1,2)
32.30	2.7714	50.1	(0,0,2)
33.17	2.7008	42.8	(1,0,0)
33.63	2.6651	99.0	(1,0,1)
39.81	2.2646	11.7	(1,1,-1)
40.18	2.2445	75.7	(1,0,-1)
41.33	2.1843	11.2	(1,0,2)
42.86	2.1102	10.9	(1,1,3)
49.29	1.8487	31.4	(2,1,1)
49.32	1.8476	6.1	(0,0,3)
50.28	1.8147	9.9	(2,1,2)
51.57	1.7723	19.4	(2,2,2)
52.14	1.7541	5.2	(1,0,-2)
53.10	1.7249	2.6	(2,2,1)
53.72	1.7063	36.1	(1,0,3)
53.98	1.6986	8.3	(2,1,0)
54.30	1.6895	12.2	(1,1,-2)
55.58	1.6536	4.6	(2,2,3)
56.74	1.6225	31.0	(2,1,3)
57.94	1.5917	11.9	(1,1,4)
59.87	1.5449	10.5	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.74589

eV/atom

Energy/atom

-4.32209

eV/atom

Energy above Hull

0.0430

eV/atom

Uncorrected Energy

-3.9786

eV/atom

Volume/atom

14.79

Å³

c/a Ratio

1.6525

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4432

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007490

μB/Å³

Elastic Properties

K_VRH

46.181

GPa

G_VRH

14.739

GPa

Young's Modulus E

39.965

GPa

Poisson Ratio ν

0.356

Pugh Ratio K/G

3.133

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

15.211

Lame λ

36.355

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

7.3558

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.675%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7458

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.440

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

15.2110

Homogeneous Poisson ν

0.3560

Debye Temperature

188.7

Sound Velocity

1,498.2

m/s

Homogeneity

0.3560

Related Tasks

Related computation task IDs (5)

aaadbtwe aaadnxmy aaadurzg aaaesgrb aaafslqb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-996973

Reference Citation

The crystal structure and related material properties of CuHgO2 were obtained from the Materials Project database (MP-ID: mp-996973, 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…

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Raw CIF Data

# generated using pymatgen
data_CuHgO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85811746
_cell_length_b   3.85811746
_cell_length_c   6.37559395
_cell_angle_alpha   62.92307107
_cell_angle_beta   62.92307107
_cell_angle_gamma   45.80209880
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHgO2
_chemical_formula_sum   'Cu1 Hg1 O2'
_cell_volume   59.15129517
_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
  Cu  Cu0  1  0.00000000  0.00000000  0.50000000  1.0
  Hg  Hg1  1  0.50000000  0.50000000  0.00000000  1.0
  O  O2  1  0.42857900  0.42857900  0.71967400  1.0
  O  O3  1  0.57142100  0.57142100  0.28032600  1.0

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