Ho2CuTc

高熵材料 HEA 传统材料 TRA

MP-ID: mp-973788 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ho2CuTc

MP-ID

mp-973788

Elements

Sites

Density

10.0970

g/cm³

Volume

80.82

Å³

Cell a

4.8529

Cell b

4.8529

Cell c

4.8529

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
22.44	3.9624	1.0	(1,0,0)
25.97	3.4315	12.1	(1,1,0)
37.05	2.4265	100.0	(2,1,1)
45.80	1.9812	3.7	(2,0,0)
53.40	1.7158	17.3	(2,2,0)
60.31	1.5346	5.2	(3,2,1)
66.77	1.4009	34.9	(3,3,2)
78.90	1.2132	10.8	(4,2,2)
84.75	1.1439	2.7	(4,1,1)

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Energy Properties

Formation Energy/atom

-0.13774

eV/atom

Energy/atom

-25.78128

eV/atom

Energy above Hull

0.0929

eV/atom

Uncorrected Energy

-6.0235

eV/atom

Volume/atom

20.20

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.284%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3350

smaller = more stable mixing

VEC

9.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnxyk aaadwoez aaaefhwe aaaetdwi aaafxffh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973788

Reference Citation

The crystal structure and related material properties of Ho2CuTc were obtained from the Materials Project database (MP-ID: mp-973788, 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_Ho2CuTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85293465
_cell_length_b   4.85293465
_cell_length_c   4.85293465
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2CuTc
_chemical_formula_sum   'Ho2 Cu1 Tc1'
_cell_volume   80.81618245
_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  0.25000000  0.25000000  0.25000000  1.0
  Ho  Ho1  1  0.75000000  0.75000000  0.75000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Tc  Tc3  1  0.00000000  0.00000000  0.00000000  1.0

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