HoRe2BC

High-Entropy Materials HEA

MP-ID: mp-3252663 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

HoRe2BC

MP-ID

mp-3252663

Elements

Sites

Density

13.7534

g/cm³

Volume

135.26

Å³

Cell a

5.7699

Cell b

5.7699

Cell c

7.2348

α Angle

90.00

β Angle

90.00

γ Angle

145.83

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
16.07	5.5153	9.7	(1,-1,0)
20.25	4.3861	3.4	(1,-1,1)
24.61	3.6174	7.4	(0,0,2)
27.53	3.2404	1.0	(1,0,0)
29.53	3.0248	74.9	(1,-1,2)
30.22	2.9573	58.5	(1,0,1)
32.47	2.7576	1.2	(2,-2,0)
34.82	2.5768	59.5	(2,-2,1)
36.04	2.4923	71.3	(2,-1,0)
36.04	2.4923	71.3	(1,-2,0)
37.25	2.4136	100.0	(1,0,2)
38.19	2.3564	15.3	(2,-1,1)
40.84	2.2096	66.6	(1,-1,3)
41.16	2.1931	12.2	(2,-2,2)
44.13	2.0524	7.0	(2,-1,2)
44.13	2.0524	7.0	(1,-2,2)
46.97	1.9346	45.6	(1,0,3)
49.28	1.8490	6.5	(3,-2,0)
49.28	1.8490	6.5	(2,-3,0)
49.59	1.8384	16.0	(3,-3,0)
50.26	1.8153	7.7	(2,-2,3)
50.46	1.8087	3.1	(0,0,4)
51.27	1.7818	4.2	(3,-3,1)
52.82	1.7331	6.0	(2,-1,3)

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Energy Properties

Formation Energy/atom

-0.46640

eV/atom

Energy/atom

-31.46564

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.4656

eV/atom

Volume/atom

13.53

Å³

c/a Ratio

1.2539

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

0.400

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

1.1427

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.814%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4215

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.736

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbql

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252663

Reference Citation

The crystal structure and related material properties of HoRe2BC were obtained from the Materials Project database (MP-ID: mp-3252663, 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_HoRe2BC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76984686
_cell_length_b   5.76984631
_cell_length_c   7.23477225
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.83306572
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoRe2BC
_chemical_formula_sum   'Ho2 Re4 B2 C2'
_cell_volume   135.26489927
_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  0.54514832  0.45485168  0.25000000  1.0
  Ho  Ho1  1  0.45485168  0.54514832  0.75000000  1.0
  Re  Re2  1  0.82804560  0.17195440  0.06499004  1.0
  Re  Re3  1  0.17195440  0.82804560  0.93500996  1.0
  Re  Re4  1  0.17195440  0.82804560  0.56499004  1.0
  Re  Re5  1  0.82804560  0.17195440  0.43500996  1.0
  B  B6  1  0.25952271  0.74047729  0.25000000  1.0
  B  B7  1  0.74047729  0.25952271  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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