Ho4Re2(OsRu)3

High-Entropy Materials HEA

MP-ID: mp-3293589 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ho4Re2(OsRu)3

MP-ID

mp-3293589

Elements

Sites

Density

14.7748

g/cm³

Volume

214.22

Å³

Cell a

5.4355

Cell b

5.1338

Cell c

9.0124

α Angle

90.00

β Angle

90.00

γ Angle

121.59

Space Group

Point Group

Crystal System

Monoclinic

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
9.81	9.0124	6.4	(0,0,1)
19.17	4.6300	3.8	(1,0,0)
19.28	4.6032	1.3	(1,-1,0)
19.70	4.5062	32.9	(0,0,2)
20.31	4.3730	1.2	(0,1,0)
21.58	4.1183	11.8	(1,0,1)
21.68	4.0994	1.1	(1,-1,1)
22.60	3.9343	1.3	(0,1,1)
27.62	3.2292	10.0	(1,0,2)
27.70	3.2201	4.0	(1,-1,2)
28.44	3.1382	4.9	(0,1,2)
32.96	2.7177	21.0	(2,-1,0)
34.83	2.5760	18.8	(1,1,0)
35.02	2.5622	9.5	(1,-2,0)
35.63	2.5201	93.9	(1,0,3)
35.69	2.5158	67.9	(1,-1,3)
36.27	2.4769	1.3	(1,1,1)
36.28	2.4761	63.7	(0,1,3)
36.46	2.4645	1.5	(1,-2,1)
38.69	2.3272	74.6	(2,-1,2)
38.90	2.3150	14.5	(2,0,0)
39.14	2.3016	14.1	(2,-2,0)
40.02	2.2531	54.2	(0,0,4)
40.22	2.2422	100.0	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.41155

eV/atom

Energy/atom

-39.70954

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.7095

eV/atom

Volume/atom

17.85

Å³

c/a Ratio

1.6581

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Ho · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3580

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2902

J/mol·K

Ω Parameter

7.1305

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.681%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4350

smaller = more stable mixing

VEC

8.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.169

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9796

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfken

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293589

Reference Citation

The crystal structure and related material properties of Ho4Re2(OsRu)3 were obtained from the Materials Project database (MP-ID: mp-3293589, 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_Ho4Re2(OsRu)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43554011
_cell_length_b   5.13381419
_cell_length_c   9.01243602
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.59275087
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho4Re2(OsRu)3
_chemical_formula_sum   'Ho4 Re2 Os3 Ru3'
_cell_volume   214.21961057
_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
  Ho  Ho0  1  0.66933905  0.33777081  0.56564736  1.0
  Ho  Ho1  1  0.32991795  0.66100511  0.43433670  1.0
  Ho  Ho2  1  0.32991795  0.66100511  0.06566330  1.0
  Ho  Ho3  1  0.66933905  0.33777081  0.93435264  1.0
  Re  Re4  1  0.16271489  0.32514563  0.75000000  1.0
  Re  Re5  1  0.84097467  0.67737414  0.25000000  1.0
  Os  Os6  1  0.16979170  0.82166098  0.75000000  1.0
  Os  Os7  1  0.65222199  0.82189611  0.75000000  1.0
  Os  Os8  1  0.83287475  0.18115035  0.25000000  1.0
  Ru  Ru9  1  0.99541653  0.99685808  0.49887681  1.0
  Ru  Ru10  1  0.99541653  0.99685808  0.00112319  1.0
  Ru  Ru11  1  0.35207593  0.18150480  0.25000000  1.0

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