TmInCu4

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1024957 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

TmInCu4

MP-ID

mp-1024957

Elements

Sites

Density

9.8817

g/cm³

Volume

90.40

Å³

Cell a

5.0376

Cell b

5.0376

Cell c

5.0376

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 11)

2θ	d (Å)	I	hkl
21.61	4.1132	8.1	(1,1,1)
25.00	3.5621	2.2	(1,1,0)
35.64	2.5188	55.3	(2,1,1)
42.07	2.1480	100.0	(2,2,1)
44.03	2.0566	19.6	(2,2,2)
56.29	1.6344	2.2	(3,2,2)
64.03	1.4542	19.8	(3,3,2)
68.43	1.3711	29.9	(3,3,3)
75.49	1.2594	22.3	(4,2,2)
79.61	1.2042	1.8	(4,3,2)
86.38	1.1264	8.9	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.32793

eV/atom

Energy/atom

-17.17573

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.1757

eV/atom

Volume/atom

15.07

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

K_VRH

109.749

GPa

G_VRH

55.500

GPa

Young's Modulus E

142.482

GPa

Poisson Ratio ν

0.284

Pugh Ratio K/G

1.977

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.138

Lame λ

72.749

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

5.1931

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.334%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2374

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadomwb aaadutle aaaegrvu aaaesprv aaafblge

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024957

Reference Citation

The crystal structure and related material properties of TmInCu4 were obtained from the Materials Project database (MP-ID: mp-1024957, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_TmInCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03756580
_cell_length_b   5.03756580
_cell_length_c   5.03756580
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmInCu4
_chemical_formula_sum   'Tm1 In1 Cu4'
_cell_volume   90.39558061
_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
  Tm  Tm0  1  0.25000000  0.25000000  0.25000000  1.0
  In  In1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Cu  Cu2  1  0.62513794  0.62513794  0.62513794  1.0
  Cu  Cu3  1  0.62513794  0.62513794  0.12458618  1.0
  Cu  Cu4  1  0.62513794  0.12458618  0.62513794  1.0
  Cu  Cu5  1  0.12458618  0.62513794  0.62513794  1.0

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