HoRe2NiC

High-Entropy Materials HEA

MP-ID: mp-3252415 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

HoRe2NiC

MP-ID

mp-3252415

Elements

Sites

Density

13.4373

g/cm³

Volume

150.28

Å³

Cell a

5.6006

Cell b

5.6006

Cell c

7.5309

α Angle

90.00

β Angle

90.00

γ Angle

140.49

Space Group

Cmcm

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
16.82	5.2710	32.5	(1,-1,0)
20.57	4.3184	6.8	(1,-1,1)
27.70	3.2208	11.2	(1,0,1)
27.70	3.2208	11.2	(0,1,1)
29.15	3.0640	51.9	(1,-1,2)
34.02	2.6355	3.8	(2,-2,0)
34.66	2.5881	100.0	(1,0,2)
34.83	2.5755	72.1	(2,-1,0)
34.83	2.5755	72.1	(1,-2,0)
36.11	2.4876	40.5	(2,-2,1)
36.88	2.4370	8.5	(2,-1,1)
36.88	2.4370	8.5	(1,-2,1)
39.77	2.2664	48.9	(1,-1,3)
41.84	2.1592	19.1	(2,-2,2)
42.53	2.1258	3.9	(2,-1,2)
42.53	2.1258	3.9	(1,-2,2)
44.13	2.0521	78.2	(1,0,3)
48.07	1.8929	46.8	(1,1,0)
48.34	1.8827	5.3	(0,0,4)
49.48	1.8420	4.9	(3,-2,0)
49.48	1.8420	4.9	(2,-3,0)
50.19	1.8177	10.7	(2,-2,3)
50.79	1.7977	11.8	(2,-1,3)
50.79	1.7977	11.8	(1,-2,3)

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Energy Properties

Formation Energy/atom

-0.36751

eV/atom

Energy/atom

-32.29381

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.2938

eV/atom

Volume/atom

15.03

Å³

c/a Ratio

1.3447

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

Re · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

1.1635

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.247%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4175

smaller = more stable mixing

VEC

7.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbgx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252415

Reference Citation

The crystal structure and related material properties of HoRe2NiC were obtained from the Materials Project database (MP-ID: mp-3252415, 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_HoRe2NiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60059528
_cell_length_b   5.60059355
_cell_length_c   7.53091972
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.49139692
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoRe2NiC
_chemical_formula_sum   'Ho2 Re4 Ni2 C2'
_cell_volume   150.28162550
_cell_formula_units_Z   2
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
  Ho  Ho0  1  0.53203937  0.46796063  0.25000000  1.0
  Ho  Ho1  1  0.46796063  0.53203937  0.75000000  1.0
  Re  Re2  1  0.82154802  0.17845198  0.06571975  1.0
  Re  Re3  1  0.17845198  0.82154802  0.93428025  1.0
  Re  Re4  1  0.17845198  0.82154802  0.56571975  1.0
  Re  Re5  1  0.82154802  0.17845198  0.43428025  1.0
  Ni  Ni6  1  0.25294819  0.74705181  0.25000000  1.0
  Ni  Ni7  1  0.74705181  0.25294819  0.75000000  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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