HoB2OsRu

High-Entropy Materials HEA

MP-ID: mp-3246895 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

HoB2OsRu

MP-ID

mp-3246895

Elements

Sites

Density

11.0709

g/cm³

Volume

143.35

Å³

Cell a

6.5605

Cell b

5.8832

Cell c

5.5489

α Angle

69.97

β Angle

57.41

γ Angle

52.62

Space Group

F222

Point Group

222

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
18.99	4.6738	10.2	(1,0,0)
20.05	4.4283	8.2	(1,0,1)
26.66	3.3437	4.2	(0,1,1)
27.30	3.2673	11.2	(2,1,1)
32.42	2.7615	33.3	(1,1,-1)
32.42	2.7615	100.0	(2,1,0)
32.55	2.7512	12.3	(1,0,-1)
33.58	2.6685	68.1	(1,1,2)
33.58	2.6685	68.1	(1,-1,0)
37.15	2.4203	2.3	(2,2,0)
40.75	2.2141	42.6	(2,0,2)
42.57	2.1238	2.2	(3,2,1)
43.71	2.0711	32.1	(0,1,-2)
43.71	2.0711	32.1	(3,1,1)
50.12	1.8201	7.3	(2,2,-1)
50.12	1.8201	7.3	(3,3,1)
50.84	1.7960	19.1	(2,0,-1)
50.84	1.7960	19.1	(2,3,2)
50.94	1.7927	4.5	(1,1,-2)
50.94	1.7927	1.5	(1,3,0)
53.09	1.7249	1.2	(1,0,3)
53.09	1.7249	2.4	(3,2,3)
53.09	1.7249	1.2	(1,-2,1)
54.92	1.6719	18.8	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.59809

eV/atom

Energy/atom

-25.79486

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.7949

eV/atom

Volume/atom

14.33

Å³

c/a Ratio

0.8458

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 · 0.400

Element Family

Metalloid-Nonmetal

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

3.7498

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.668%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3631

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.293

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctcp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246895

Reference Citation

The crystal structure and related material properties of HoB2OsRu were obtained from the Materials Project database (MP-ID: mp-3246895, 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_HoB2OsRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56052346
_cell_length_b   5.88314845
_cell_length_c   5.54890009
_cell_angle_alpha   69.97126562
_cell_angle_beta   57.40670053
_cell_angle_gamma   52.62202721
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoB2OsRu
_chemical_formula_sum   'Ho2 B4 Os2 Ru2'
_cell_volume   143.34804425
_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  0.00000000  0.00000000  0.00000000  1.0
  Ho  Ho1  1  0.25000000  0.25000000  0.25000000  1.0
  B  B2  1  0.30690563  0.69309437  0.30690563  1.0
  B  B3  1  0.69309437  0.30690563  0.69309437  1.0
  B  B4  1  0.56032917  0.93967083  0.56032917  1.0
  B  B5  1  0.93967083  0.56032917  0.93967083  1.0
  Os  Os6  1  0.61031361  0.61031361  0.88968639  1.0
  Os  Os7  1  0.88968639  0.88968639  0.61031361  1.0
  Ru  Ru8  1  0.63935847  0.63935847  0.36064153  1.0
  Ru  Ru9  1  0.36064153  0.36064153  0.63935847  1.0

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