TmSnIr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080427 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TmSnIr

MP-ID

mp-1080427

Elements

Sites

Density

12.9984

g/cm³

Volume

183.91

Å³

Cell a

7.4941

Cell b

7.4941

Cell c

3.7812

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
23.75	3.7471	12.2	(2,-1,-1,0)
27.30	3.2671	10.2	(1,0,-1,1)
27.49	3.2451	4.9	(2,0,-2,0)
33.67	2.6616	90.9	(2,-1,-1,1)
36.49	2.4625	100.0	(2,0,-2,1)
36.63	2.4530	34.4	(3,-1,-2,0)
41.75	2.1634	19.2	(3,-3,0,0)
41.75	2.1634	38.4	(3,0,-3,0)
44.00	2.0579	37.5	(3,-1,-2,1)
48.13	1.8906	26.0	(0,0,0,2)
48.60	1.8735	7.3	(4,-2,-2,0)
50.72	1.8000	11.3	(4,-1,-3,0)
54.35	1.6879	1.7	(2,-1,-1,2)
54.67	1.6788	4.8	(4,-2,-2,1)
56.32	1.6336	1.3	(2,0,-2,2)
56.63	1.6253	10.0	(4,-1,-3,1)
56.74	1.6225	1.1	(4,0,-4,0)
61.97	1.4975	15.3	(3,-1,-2,2)
62.37	1.4889	2.5	(5,-2,-3,0)
65.58	1.4236	30.9	(3,0,-3,2)
65.96	1.4163	8.2	(5,-1,-4,0)
67.62	1.3854	38.2	(5,-2,-3,1)
70.80	1.3308	4.8	(4,-2,-2,2)
71.08	1.3263	1.8	(5,-4,-1,1)

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Energy Properties

Formation Energy/atom

-0.85538

eV/atom

Energy/atom

-6.63222

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.3624

eV/atom

Volume/atom

20.43

Å³

c/a Ratio

0.5046

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

7.2769

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.430%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4033

smaller = more stable mixing

VEC

8.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.118

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Tm-rich Multi-Component

Matrix Element

Tm · 0.333

Related Tasks

Related computation task IDs (5)

aaadnceb aaadsvxz aaaemhjd aaaeuadn aaafcrxw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080427

Reference Citation

The crystal structure and related material properties of TmSnIr were obtained from the Materials Project database (MP-ID: mp-1080427, 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_TmSnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49411884
_cell_length_b   7.49411884
_cell_length_c   3.78116764
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000634
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmSnIr
_chemical_formula_sum   'Tm3 Sn3 Ir3'
_cell_volume   183.90675766
_cell_formula_units_Z   3
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  0.40341959  0.50000000  1.0
  Tm  Tm1  1  0.59658041  0.59658041  0.50000000  1.0
  Tm  Tm2  1  0.40341959  0.00000000  0.50000000  1.0
  Sn  Sn3  1  -0.00000000  0.73494205  -0.00000000  1.0
  Sn  Sn4  1  0.26505795  0.26505795  0.00000000  1.0
  Sn  Sn5  1  0.73494205  -0.00000000  -0.00000000  1.0
  Ir  Ir6  1  0.33333300  0.66666700  -0.00000000  1.0
  Ir  Ir7  1  0.66666700  0.33333300  -0.00000000  1.0
  Ir  Ir8  1  -0.00000000  0.00000000  0.50000000  1.0

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