Co2HgO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-770995 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Co2HgO4

MP-ID

mp-770995

Elements

Sites

Density

8.1465

g/cm³

Volume

311.83

Å³

Cell a

4.8484

Cell b

5.6072

Cell c

11.4703

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
15.45	5.7351	3.4	(0,0,2)
19.88	4.4659	2.1	(1,0,1)
24.27	3.6675	28.4	(1,1,0)
25.50	3.4933	100.0	(1,1,1)
28.90	3.0898	37.1	(1,1,2)
31.19	2.8676	47.8	(0,0,4)
31.92	2.8036	22.2	(0,2,0)
33.87	2.6467	52.7	(1,1,3)
35.65	2.5187	32.8	(0,2,2)
37.04	2.4270	8.7	(1,2,0)
37.09	2.4242	9.0	(2,0,0)
37.94	2.3718	16.1	(2,0,1)
39.91	2.2590	15.7	(1,1,4)
40.35	2.2351	9.8	(1,2,2)
40.39	2.2329	1.1	(2,0,2)
41.33	2.1844	2.9	(2,1,1)
44.20	2.0491	5.4	(1,2,3)
44.24	2.0474	24.8	(2,0,3)
45.23	2.0047	17.6	(0,2,4)
46.70	1.9449	18.0	(1,1,5)
47.26	1.9232	3.1	(2,1,3)
47.56	1.9117	3.6	(0,0,6)
49.18	1.8526	15.8	(1,2,4)
49.22	1.8513	13.5	(2,0,4)

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Energy Properties

Formation Energy/atom

-1.06212

eV/atom

Energy/atom

-5.97189

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.2676

eV/atom

Volume/atom

11.14

Å³

c/a Ratio

2.3658

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

43.6459

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.764%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7531

smaller = more stable mixing

VEC

6.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.104

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.536

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (3)

aaabugcu aaadrpru aaafzxey

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770995

Reference Citation

The crystal structure and related material properties of Co2HgO4 were obtained from the Materials Project database (MP-ID: mp-770995, 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_Co2HgO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84842176
_cell_length_b   5.60716756
_cell_length_c   11.47027973
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2HgO4
_chemical_formula_sum   'Co8 Hg4 O16'
_cell_volume   311.83002923
_cell_formula_units_Z   4
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
  Co  Co0  1  0.50336027  0.00000000  0.75543120  1.0
  Co  Co1  1  0.49663973  0.50000000  0.74456880  1.0
  Co  Co2  1  0.50336027  0.00000000  0.24456880  1.0
  Co  Co3  1  0.49663973  0.50000000  0.25543120  1.0
  Co  Co4  1  -0.00000000  0.75000000  0.75000000  1.0
  Co  Co5  1  -0.00000000  0.75000000  0.25000000  1.0
  Co  Co6  1  -0.00000000  0.25000000  0.75000000  1.0
  Co  Co7  1  -0.00000000  0.25000000  0.25000000  1.0
  Hg  Hg8  1  0.57438416  0.50000000  0.00000000  1.0
  Hg  Hg9  1  0.87881999  0.50000000  0.50000000  1.0
  Hg  Hg10  1  0.12118001  0.00000000  0.00000000  1.0
  Hg  Hg11  1  0.42561584  0.00000000  0.50000000  1.0
  O  O12  1  0.66716660  0.74883114  0.66091687  1.0
  O  O13  1  0.66716660  0.74883114  0.33908313  1.0
  O  O14  1  0.66716660  0.25116886  0.33908313  1.0
  O  O15  1  0.66716660  0.25116886  0.66091687  1.0
  O  O16  1  0.84399835  0.00000000  0.83677551  1.0
  O  O17  1  0.84399835  0.00000000  0.16322449  1.0
  O  O18  1  0.82471225  0.50000000  0.83288118  1.0
  O  O19  1  0.82471225  0.50000000  0.16711882  1.0
  O  O20  1  0.17528775  0.00000000  0.33288118  1.0
  O  O21  1  0.17528775  0.00000000  0.66711882  1.0
  O  O22  1  0.15600165  0.50000000  0.33677551  1.0
  O  O23  1  0.15600165  0.50000000  0.66322449  1.0
  O  O24  1  0.33283340  0.75116886  0.83908313  1.0
  O  O25  1  0.33283340  0.75116886  0.16091687  1.0
  O  O26  1  0.33283340  0.24883114  0.83908313  1.0
  O  O27  1  0.33283340  0.24883114  0.16091687  1.0

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