Tm2CuIr

高熵材料 HEA 传统材料 TRA

MP-ID: mp-865307 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Tm2CuIr

MP-ID

mp-865307

Elements

Sites

Density

12.8601

g/cm³

Volume

76.65

Å³

Cell a

4.7681

Cell b

4.7681

Cell c

4.7681

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 10)

2θ	d (Å)	I	hkl
22.84	3.8931	9.5	(1,1,1)
26.44	3.3716	2.1	(1,1,0)
37.73	2.3841	100.0	(2,1,1)
44.57	2.0331	5.2	(2,2,1)
54.43	1.6858	17.4	(2,2,0)
59.78	1.5470	2.3	(3,2,2)
68.12	1.3764	35.3	(3,3,2)
72.89	1.2977	1.8	(3,3,3)
80.59	1.1920	11.1	(4,2,2)
85.12	1.1398	1.9	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.66330

eV/atom

Energy/atom

-6.13896

eV/atom

Energy above Hull

0.0035

eV/atom

Uncorrected Energy

-34.0988

eV/atom

Volume/atom

19.16

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 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

6.1881

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.127%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4138

smaller = more stable mixing

VEC

11.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.701

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnuvs aaadulsr aaaehlho aaaetfii aaafjbrc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865307

Reference Citation

The crystal structure and related material properties of Tm2CuIr were obtained from the Materials Project database (MP-ID: mp-865307, 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_Tm2CuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76809828
_cell_length_b   4.76809828
_cell_length_c   4.76809828
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2CuIr
_chemical_formula_sum   'Tm2 Cu1 Ir1'
_cell_volume   76.65148954
_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  0.00000000  0.00000000  0.00000000  1.0
  Tm  Tm1  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.24999900  0.24999900  0.24999900  1.0
  Ir  Ir3  1  0.75000000  0.75000000  0.75000000  1.0

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