Lu2CoRh

高熵材料 HEA 传统材料 TRA

MP-ID: mp-973886 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Lu2CoRh

MP-ID

mp-973886

Elements

Sites

Density

11.7694

g/cm³

Volume

72.21

Å³

Cell a

4.6741

Cell b

4.6741

Cell c

4.6741

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

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
23.31	3.8164	1.8	(1,1,1)
26.98	3.3051	14.9	(1,1,0)
38.52	2.3370	100.0	(2,1,1)
47.66	1.9082	4.6	(2,2,2)
55.62	1.6525	17.1	(2,2,0)
62.88	1.4781	6.2	(3,2,1)
69.69	1.3493	34.5	(3,3,2)
82.56	1.1685	10.9	(4,2,2)
88.82	1.1017	3.4	(4,3,3)

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Energy Properties

Formation Energy/atom

-0.62262

eV/atom

Energy/atom

-6.50789

eV/atom

Energy above Hull

0.0142

eV/atom

Uncorrected Energy

-29.0394

eV/atom

Volume/atom

18.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5318

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.007360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

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

4.9312

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.088%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4290

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.442

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnych aaadwodj aaaelrjo aaaesedu aaafsmso

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973886

Reference Citation

The crystal structure and related material properties of Lu2CoRh were obtained from the Materials Project database (MP-ID: mp-973886, 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_Lu2CoRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67407002
_cell_length_b   4.67407002
_cell_length_c   4.67407002
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2CoRh
_chemical_formula_sum   'Lu2 Co1 Rh1'
_cell_volume   72.20556083
_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
  Lu  Lu0  1  -0.00000000  0.00000000  0.00000000  1.0
  Lu  Lu1  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co2  1  0.24999900  0.24999900  0.24999900  1.0
  Rh  Rh3  1  0.75000000  0.75000000  0.75000000  1.0

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