NiRuBr2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631488 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

NiRuBr2

MP-ID

mp-631488

Elements

Sites

Density

7.9759

g/cm³

Volume

66.53

Å³

Cell a

4.5483

Cell b

4.5483

Cell c

4.5483

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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 6)

2θ	d (Å)	I	hkl
23.96	3.7137	3.3	(1,1,1)
39.63	2.2742	100.0	(2,1,1)
46.84	1.9394	1.7	(2,2,1)
57.29	1.6081	16.4	(2,2,0)
71.91	1.3130	32.8	(3,1,0)
85.37	1.1371	10.5	(4,2,2)

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Energy Properties

Formation Energy/atom

0.53241

eV/atom

Energy/atom

-4.04970

eV/atom

Energy above Hull

1.0962

eV/atom

Uncorrected Energy

-3.7827

eV/atom

Volume/atom

16.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Br · 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

3.4121

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.428%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4640

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.082

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Br-rich Multi-Component

Matrix Element

Br · 0.500

Related Tasks

Related computation task IDs (5)

aaadcwiq aaadnykv aaadtldb aaaetgra aaafsmmq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631488

Reference Citation

The crystal structure and related material properties of NiRuBr2 were obtained from the Materials Project database (MP-ID: mp-631488, 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_NiRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54832578
_cell_length_b   4.54832578
_cell_length_c   4.54832578
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiRuBr2
_chemical_formula_sum   'Ni1 Ru1 Br2'
_cell_volume   66.53339634
_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
  Ni  Ni0  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru1  1  0.50000000  0.50000000  0.50000000  1.0
  Br  Br2  1  0.25000000  0.25000000  0.25000000  1.0
  Br  Br3  1  0.75000000  0.75000000  0.75000000  1.0

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