Ho4NbOs5Ru2

高熵材料 HEA

MP-ID: mp-3293972 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ho4NbOs5Ru2

MP-ID

mp-3293972

Elements

Sites

Density

14.5006

g/cm³

Volume

218.26

Å³

Cell a

5.3666

Cell b

5.2128

Cell c

9.1000

α Angle

90.00

β Angle

90.00

γ Angle

120.98

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
9.72	9.1000	12.9	(0,0,1)
19.29	4.6010	1.4	(1,-1,0)
19.29	4.6010	1.4	(1,0,0)
19.51	4.5500	32.2	(0,0,2)
19.87	4.4692	2.7	(0,1,0)
21.64	4.1060	1.3	(1,-1,1)
21.64	4.1060	1.3	(1,0,1)
22.16	4.0115	13.3	(0,1,1)
27.57	3.2352	3.4	(1,-1,2)
27.57	3.2352	3.4	(1,0,2)
27.98	3.1884	11.8	(0,1,2)
33.39	2.6833	10.0	(2,-1,0)
34.43	2.6049	19.4	(1,-2,0)
34.43	2.6049	19.4	(1,1,0)
34.86	2.5738	1.4	(2,-1,1)
35.45	2.5325	67.2	(1,-1,3)
35.45	2.5325	67.2	(1,0,3)
35.78	2.5098	91.3	(0,1,3)
38.97	2.3113	100.0	(2,-1,2)
39.16	2.3005	14.7	(2,-2,0)
39.16	2.3005	14.7	(2,0,0)
39.62	2.2750	54.9	(0,0,4)
39.88	2.2607	65.4	(1,-2,2)
39.88	2.2606	65.4	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.40131

eV/atom

Energy/atom

-39.73753

eV/atom

Energy above Hull

0.0033

eV/atom

Uncorrected Energy

-39.7375

eV/atom

Volume/atom

18.19

Å³

c/a Ratio

1.6957

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0033

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.417

Element Family

5d-TM

Solute Fraction

0.583

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2367

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2818

J/mol·K

Ω Parameter

3.7720

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.463%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4519

smaller = more stable mixing

VEC

8.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.139

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8921

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfktg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293972

Reference Citation

The crystal structure and related material properties of Ho4NbOs5Ru2 were obtained from the Materials Project database (MP-ID: mp-3293972, 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_Ho4NbOs5Ru2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36662970
_cell_length_b   5.21284104
_cell_length_c   9.09996693
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.98115034
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho4NbOs5Ru2
_chemical_formula_sum   'Ho4 Nb1 Os5 Ru2'
_cell_volume   218.25657643
_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  0.67020624  0.34040722  0.56090038  1.0
  Ho  Ho1  1  0.33405009  0.66810329  0.43057724  1.0
  Ho  Ho2  1  0.33405009  0.66810329  0.06942276  1.0
  Ho  Ho3  1  0.67020624  0.34040722  0.93909962  1.0
  Nb  Nb4  1  0.15759951  0.31519910  0.75000000  1.0
  Os  Os5  1  0.17369619  0.82417531  0.75000000  1.0
  Os  Os6  1  0.65048101  0.82417485  0.75000000  1.0
  Os  Os7  1  0.83213251  0.66428547  0.25000000  1.0
  Os  Os8  1  0.82943811  0.17351648  0.25000000  1.0
  Os  Os9  1  0.34404887  0.17351318  0.25000000  1.0
  Ru  Ru10  1  0.00204557  0.00405780  0.49455639  1.0
  Ru  Ru11  1  0.00204557  0.00405780  0.00544361  1.0

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