Ho2CuRu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-867283 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ho2CuRu

MP-ID

mp-867283

Elements

Sites

Density

10.5524

g/cm³

Volume

77.81

Å³

Cell a

4.7920

Cell b

4.7920

Cell c

4.7920

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 9)

2θ	d (Å)	I	hkl
22.73	3.9127	1.2	(1,1,1)
26.30	3.3885	11.6	(1,1,0)
37.54	2.3960	100.0	(2,1,1)
46.42	1.9563	3.6	(2,2,2)
54.13	1.6942	17.2	(2,2,0)
61.16	1.5154	4.9	(3,2,1)
67.74	1.3833	34.7	(3,3,2)
80.11	1.1980	10.8	(4,2,2)
86.08	1.1295	2.6	(4,3,3)

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Energy Properties

Formation Energy/atom

-0.35695

eV/atom

Energy/atom

-5.99920

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.8945

eV/atom

Volume/atom

19.45

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

4.5895

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.446%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4235

smaller = more stable mixing

VEC

10.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (5)

aaaciaty aaadwpnd aaaehaka aaaetigi aaafxdwr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867283

Reference Citation

The crystal structure and related material properties of Ho2CuRu were obtained from the Materials Project database (MP-ID: mp-867283, 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_Ho2CuRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79203562
_cell_length_b   4.79203562
_cell_length_c   4.79203562
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2CuRu
_chemical_formula_sum   'Ho2 Cu1 Ru1'
_cell_volume   77.81173766
_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  0.00000000  -0.00000000  0.00000000  1.0
  Ho  Ho1  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.25000000  0.25000000  0.25000000  1.0
  Ru  Ru3  1  0.74999900  0.74999900  0.74999900  1.0

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