Tm2CoIr

高熵材料 HEA 传统材料 TRA

MP-ID: mp-865309 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Tm2CoIr

MP-ID

mp-865309

Elements

Sites

Density

12.9956

g/cm³

Volume

75.26

Å³

Cell a

4.7391

Cell b

4.7391

Cell c

4.7391

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 11)

2θ	d (Å)	I	hkl
22.98	3.8695	10.9	(1,1,1)
26.60	3.3511	2.6	(1,1,0)
37.97	2.3696	100.0	(2,1,1)
44.85	2.0208	6.0	(2,2,1)
54.79	1.6755	17.4	(2,2,0)
60.18	1.5376	2.6	(3,2,2)
61.92	1.4987	1.1	(3,2,1)
68.60	1.3681	35.2	(3,3,2)
73.41	1.2898	2.0	(3,3,3)
81.19	1.1848	11.1	(4,2,2)
85.77	1.1329	2.1	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.60254

eV/atom

Energy/atom

-6.83675

eV/atom

Energy above Hull

0.0482

eV/atom

Uncorrected Energy

-6.8368

eV/atom

Volume/atom

18.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2234

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002970

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

4.6483

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.787%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4109

smaller = more stable mixing

VEC

11.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.786

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachxai aaadutez aaadylng aaaeshbi aaafcxdi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865309

Reference Citation

The crystal structure and related material properties of Tm2CoIr were obtained from the Materials Project database (MP-ID: mp-865309, 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_Tm2CoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73913571
_cell_length_b   4.73913571
_cell_length_c   4.73913571
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2CoIr
_chemical_formula_sum   'Tm2 Co1 Ir1'
_cell_volume   75.26315836
_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
  Tm  Tm1  1  0.75000000  0.75000000  0.75000000  1.0
  Co  Co2  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir3  1  0.00000000  0.00000000  0.00000000  1.0

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