CuHgO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-772856 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

CuHgO2

MP-ID

mp-772856

Elements

Sites

Density

8.5188

g/cm³

Volume

57.72

Å³

Cell a

3.7496

Cell b

3.7496

Cell c

6.0155

α Angle

70.92

β Angle

70.92

γ Angle

46.92

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
15.77	5.6207	71.9	(0,0,1)
26.60	3.3517	12.9	(1,1,1)
27.76	3.2138	100.0	(1,1,0)
31.84	2.8104	52.8	(0,0,2)
33.08	2.7079	41.3	(1,0,0)
34.08	2.6304	60.2	(1,1,2)
34.54	2.5967	89.4	(1,0,1)
36.83	2.4403	16.7	(1,1,-1)
39.03	2.3078	88.4	(1,0,-1)
42.75	2.1151	11.7	(1,0,2)
46.61	1.9487	8.4	(1,1,3)
48.59	1.8736	6.5	(0,0,3)
50.16	1.8187	17.1	(1,1,-2)
50.17	1.8184	6.0	(1,0,-2)
50.17	1.8182	32.4	(2,1,1)
52.57	1.7408	6.6	(2,1,0)
53.28	1.7194	11.0	(2,1,2)
53.43	1.7149	3.8	(2,2,1)
54.78	1.6758	17.8	(2,2,2)
55.28	1.6619	34.3	(1,0,3)
57.34	1.6069	10.4	(2,2,0)
60.01	1.5415	26.4	(2,1,-1)
61.16	1.5154	2.4	(2,2,3)
61.31	1.5121	22.5	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.73552

eV/atom

Energy/atom

-4.31172

eV/atom

Energy above Hull

0.0534

eV/atom

Uncorrected Energy

-3.9682

eV/atom

Volume/atom

14.43

Å³

c/a Ratio

1.6043

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8045

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013940

μB/Å³

Elastic Properties

Elastic data not available

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

0.433

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (5)

aaadnymo aaaduqjo aaadxxhz aaaetcwh aaafyijl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772856

Reference Citation

The crystal structure and related material properties of CuHgO2 were obtained from the Materials Project database (MP-ID: mp-772856, 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   3.74961799
_cell_length_b   3.74961799
_cell_length_c   6.01554081
_cell_angle_alpha   70.92135047
_cell_angle_beta   70.92135047
_cell_angle_gamma   46.92490718
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHgO2
_chemical_formula_sum   'Cu1 Hg1 O2'
_cell_volume   57.72443156
_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  0.00000000  1.0
  Hg  Hg1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.38656600  0.38656600  0.21972000  1.0
  O  O3  1  0.61343400  0.61343400  0.78028000  1.0

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