CrNi2Hg

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631502 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

CrNi2Hg

MP-ID

mp-631502

Elements

Sites

Density

10.7133

g/cm³

Volume

57.35

Å³

Cell a

4.3285

Cell b

4.3285

Cell c

4.3285

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
25.20	3.5342	30.3	(1,1,1)
29.18	3.0607	18.6	(1,1,0)
41.73	2.1643	100.0	(2,1,1)
49.38	1.8457	16.2	(2,2,1)
51.73	1.7671	5.6	(2,2,2)
60.50	1.5304	16.1	(2,2,0)
66.59	1.4044	7.0	(3,2,2)
68.56	1.3688	7.6	(3,2,1)
76.19	1.2495	32.3	(3,3,2)
81.75	1.1781	5.6	(3,3,1)

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Energy Properties

Formation Energy/atom

0.40069

eV/atom

Energy/atom

-21.70046

eV/atom

Energy above Hull

0.4007

eV/atom

Uncorrected Energy

-4.9924

eV/atom

Volume/atom

14.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9975

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.069710

μB/Å³

Elastic Properties

K_VRH

132.121

GPa

G_VRH

-12.964

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.551

Pugh Ratio K/G

-10.191

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-7.546

Lame λ

140.764

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

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

4.7742

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.526%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1267

smaller = more stable mixing

VEC

9.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.657

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

Ni-based Alloy

Matrix Element

Ni · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-7.5460

Homogeneous Poisson ν

0.5510

Homogeneity

0.5510

Related Tasks

Related computation task IDs (5)

aaadnxvq aaadwoqq aaadxklp aaaetiel aaafxejo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631502

Reference Citation

The crystal structure and related material properties of CrNi2Hg were obtained from the Materials Project database (MP-ID: mp-631502, 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_CrNi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32849759
_cell_length_b   4.32849759
_cell_length_c   4.32849759
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi2Hg
_chemical_formula_sum   'Cr1 Ni2 Hg1'
_cell_volume   57.34513019
_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
  Cr  Cr0  1  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni1  1  0.75000000  0.75000000  0.75000000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.50000000  1.0
  Hg  Hg3  1  0.00000000  0.00000000  0.00000000  1.0

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