HoReB4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-975064 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

HoReB4

MP-ID

mp-975064

Elements

Sites

Density

10.6213

g/cm³

Volume

246.63

Å³

Cell a

3.6034

Cell b

5.9503

Cell c

11.5027

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

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
15.41	5.7514	4.1	(0,0,2)
16.78	5.2850	4.4	(0,1,1)
16.78	5.2850	4.4	(0,1,-1)
24.71	3.6034	100.0	(1,0,0)
27.68	3.2231	6.8	(0,1,3)
27.68	3.2230	6.8	(0,1,-3)
29.25	3.0536	1.3	(1,0,2)
30.01	2.9772	1.6	(1,1,1)
31.05	2.8804	27.8	(0,2,1)
31.05	2.8804	27.8	(0,2,-1)
31.10	2.8757	31.0	(0,0,4)
34.64	2.5892	13.0	(0,1,4)
34.64	2.5892	13.0	(0,1,-4)
37.44	2.4023	7.8	(1,1,3)
37.44	2.4023	3.9	(1,-1,3)
37.44	2.4023	3.9	(1,1,-3)
38.29	2.3505	17.0	(0,2,3)
38.29	2.3505	17.0	(0,2,-3)
40.08	2.2499	33.1	(1,2,1)
40.08	2.2499	33.1	(1,2,-1)
40.12	2.2477	18.2	(1,0,4)
40.12	2.2477	18.2	(1,0,-4)
42.11	2.1458	3.2	(0,1,5)
42.11	2.1458	3.2	(0,1,-5)

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Energy Properties

Formation Energy/atom

-0.65261

eV/atom

Energy/atom

-19.76551

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.7655

eV/atom

Volume/atom

10.28

Å³

c/a Ratio

3.1922

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

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

3.9714

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.455%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2959

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.416

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Interstitial Alloy

Matrix Element

B · 0.667

Related Tasks

Related computation task IDs (5)

aaadnkyq aaadrclh aaaetlti aaafygxa aaafzyjb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975064

Reference Citation

The crystal structure and related material properties of HoReB4 were obtained from the Materials Project database (MP-ID: mp-975064, 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_HoReB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.60338044
_cell_length_b   5.95028903
_cell_length_c   11.50269971
_cell_angle_alpha   89.99991009
_cell_angle_beta   89.99999336
_cell_angle_gamma   90.00000492
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoReB4
_chemical_formula_sum   'Ho4 Re4 B16'
_cell_volume   246.63116859
_cell_formula_units_Z   4
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  -0.00000010  0.62661927  0.15005395  1.0
  Ho  Ho1  1  -0.00000059  0.37337951  0.84994898  1.0
  Ho  Ho2  1  0.00000020  0.12661695  0.34992713  1.0
  Ho  Ho3  1  0.00000076  0.87338338  0.65007040  1.0
  Re  Re4  1  -0.00000032  0.63331496  0.41254373  1.0
  Re  Re5  1  0.00000049  0.36669018  0.58746148  1.0
  Re  Re6  1  -0.00000036  0.13327268  0.08739153  1.0
  Re  Re7  1  0.00000002  0.86672957  0.91260184  1.0
  B  B8  1  0.50000008  0.97743850  0.19229850  1.0
  B  B9  1  0.49999987  0.02255884  0.80769513  1.0
  B  B10  1  0.50000076  0.47741530  0.30768391  1.0
  B  B11  1  0.49999987  0.52258400  0.69232233  1.0
  B  B12  1  0.49999965  0.78785970  0.31522223  1.0
  B  B13  1  0.50000060  0.21213990  0.68478376  1.0
  B  B14  1  0.50000013  0.28783806  0.18476044  1.0
  B  B15  1  0.50000003  0.71216172  0.81523376  1.0
  B  B16  1  0.49999969  0.86352615  0.46874985  1.0
  B  B17  1  0.50000092  0.13647443  0.53126055  1.0
  B  B18  1  0.49999938  0.36350235  0.03125680  1.0
  B  B19  1  0.49999954  0.63649799  0.96873258  1.0
  B  B20  1  0.49999947  0.88589713  0.04751215  1.0
  B  B21  1  0.50000010  0.11410053  0.95247861  1.0
  B  B22  1  0.50000018  0.38588181  0.45248115  1.0
  B  B23  1  0.49999963  0.61411709  0.54752723  1.0

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