CoHg3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-985285 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

CoHg3

MP-ID

mp-985285

Elements

Sites

Density

13.9107

g/cm³

Volume

78.87

Å³

Cell a

4.2885

Cell b

4.2885

Cell c

4.2885

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

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
20.71	4.2885	12.5	(1,0,0)
29.46	3.0324	11.0	(1,1,0)
36.28	2.4760	100.0	(1,1,1)
42.14	2.1442	49.7	(2,0,0)
47.40	1.9179	6.4	(2,1,0)
52.25	1.7508	4.9	(2,1,1)
61.12	1.5162	33.3	(2,2,0)
65.27	1.4295	3.2	(2,2,1)
69.29	1.3561	2.2	(3,1,0)
73.20	1.2930	39.6	(3,1,1)
77.03	1.2380	11.5	(2,2,2)
80.81	1.1894	1.5	(3,2,0)
84.54	1.1461	2.8	(3,2,1)

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Energy Properties

Formation Energy/atom

0.47418

eV/atom

Energy/atom

-39.86024

eV/atom

Energy above Hull

0.4742

eV/atom

Uncorrected Energy

-1.5307

eV/atom

Volume/atom

19.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3630

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017280

μB/Å³

Elastic Properties

K_VRH

63.448

GPa

G_VRH

11.284

GPa

Young's Modulus E

31.957

GPa

Poisson Ratio ν

0.416

Pugh Ratio K/G

5.623

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.001

Lame λ

55.925

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hg · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Hg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0010

Homogeneous Poisson ν

0.4160

Debye Temperature

112.6

Sound Velocity

1,021.8

m/s

Homogeneity

0.4160

Related Tasks

Related computation task IDs (5)

aaadcyvf aaadnvnw aaadwncc aaaetfmb aaafczls

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985285

Reference Citation

The crystal structure and related material properties of CoHg3 were obtained from the Materials Project database (MP-ID: mp-985285, 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_CoHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28846800
_cell_length_b   4.28846800
_cell_length_c   4.28846800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoHg3
_chemical_formula_sum   'Co1 Hg3'
_cell_volume   78.86903396
_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
  Co  Co0  1  0.00000000  0.00000000  0.00000000  1.0
  Hg  Hg1  1  0.00000000  0.50000000  0.50000000  1.0
  Hg  Hg2  1  0.50000000  0.00000000  0.50000000  1.0
  Hg  Hg3  1  0.50000000  0.50000000  0.00000000  1.0

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