Tm5GaSnBi

High-Entropy Materials HEA

MP-ID: mp-3292982 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tm5GaSnBi

MP-ID

mp-3292982

Elements

Sites

Density

9.7584

g/cm³

Volume

422.72

Å³

Cell a

8.7173

Cell b

8.6836

Cell c

6.4399

α Angle

90.00

β Angle

90.00

γ Angle

119.87

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
11.71	7.5591	6.1	(1,0,0)
13.75	6.4399	2.8	(0,0,1)
18.10	4.9021	1.9	(1,0,1)
18.13	4.8941	1.7	(1,-1,1)
20.38	4.3586	3.0	(2,-1,0)
20.46	4.3418	1.7	(1,-2,0)
23.54	3.7796	9.1	(2,0,0)
23.63	3.7650	2.8	(2,-2,0)
24.73	3.6000	1.9	(1,-2,1)
27.44	3.2503	8.7	(2,-2,1)
27.70	3.2200	33.5	(0,0,2)
30.17	2.9624	3.7	(1,0,2)
30.19	2.9606	41.2	(1,-1,2)
31.33	2.8555	3.2	(3,-1,0)
31.33	2.8555	3.2	(2,1,0)
31.38	2.8508	29.5	(3,-2,0)
31.47	2.8429	33.6	(2,-3,0)
34.35	2.6104	100.0	(3,-1,1)
34.40	2.6068	25.9	(3,-2,1)
34.40	2.6068	25.9	(1,2,1)
34.49	2.6008	47.0	(2,-3,1)
34.64	2.5899	85.0	(2,-1,2)
34.68	2.5863	63.6	(1,-2,2)
35.63	2.5197	15.0	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.75096

eV/atom

Energy/atom

-34.53802

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.5380

eV/atom

Volume/atom

26.42

Å³

c/a Ratio

0.7388

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7926

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001870

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.625

Element Family

Lanthanide

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

25.5087

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.620%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3336

smaller = more stable mixing

VEC

9.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.457

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjhe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292982

Reference Citation

The crystal structure and related material properties of Tm5GaSnBi were obtained from the Materials Project database (MP-ID: mp-3292982, 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_Tm5GaSnBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.71731435
_cell_length_b   8.68360661
_cell_length_c   6.43993706
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.87218238
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm5GaSnBi
_chemical_formula_sum   'Tm10 Ga2 Sn2 Bi2'
_cell_volume   422.72022160
_cell_formula_units_Z   2
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  0.69125574  0.34727649  0.00457184  1.0
  Tm  Tm1  1  0.30874426  0.65602175  0.00457184  1.0
  Tm  Tm2  1  0.30874426  0.65602175  0.49542816  1.0
  Tm  Tm3  1  0.69125574  0.34727649  0.49542816  1.0
  Tm  Tm4  1  0.77447417  0.75653006  0.75000000  1.0
  Tm  Tm5  1  0.22552583  0.98205589  0.75000000  1.0
  Tm  Tm6  1  0.00000000  0.24336055  0.75000000  1.0
  Tm  Tm7  1  0.23051867  0.24230938  0.25000000  1.0
  Tm  Tm8  1  0.76948133  0.01179071  0.25000000  1.0
  Tm  Tm9  1  1.00000000  0.75945310  0.25000000  1.0
  Ga  Ga10  1  0.00000000  0.60037317  0.75000000  1.0
  Ga  Ga11  1  1.00000000  0.39602488  0.25000000  1.0
  Sn  Sn12  1  0.60352143  0.61094048  0.25000000  1.0
  Sn  Sn13  1  0.39647857  0.00741904  0.25000000  1.0
  Bi  Bi14  1  0.39640950  0.38977737  0.75000000  1.0
  Bi  Bi15  1  0.60359050  0.99336787  0.75000000  1.0

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