Tm3GaC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-10351 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Tm3GaC

MP-ID

mp-10351

Elements

Sites

Density

6.8493

g/cm³

Volume

142.68

Å³

Cell a

5.2255

Cell b

5.2255

Cell c

5.2255

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 19)

2θ	d (Å)	I	hkl
16.97	5.2255	77.1	(1,0,0)
24.09	3.6950	8.6	(1,1,0)
29.61	3.0169	100.0	(1,1,1)
34.32	2.6127	90.5	(2,0,0)
38.52	2.3369	40.9	(2,1,0)
42.37	2.1333	4.3	(2,1,1)
49.33	1.8475	65.0	(2,2,0)
52.54	1.7418	21.1	(2,2,1)
55.62	1.6524	2.0	(3,1,0)
58.59	1.5755	44.1	(3,1,1)
61.47	1.5085	22.3	(2,2,2)
64.27	1.4493	9.2	(3,2,0)
67.01	1.3966	2.4	(3,2,1)
72.33	1.3064	10.3	(4,0,0)
74.93	1.2674	11.8	(3,2,2)
77.50	1.2317	1.2	(3,3,0)
80.04	1.1988	18.1	(3,3,1)
82.57	1.1685	29.2	(4,2,0)
85.08	1.1403	8.6	(4,2,1)

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Energy Properties

Formation Energy/atom

1.04485

eV/atom

Energy/atom

-24.30578

eV/atom

Energy above Hull

1.6429

eV/atom

Uncorrected Energy

-3.9477

eV/atom

Volume/atom

28.54

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.600

Element Family

Lanthanide

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

2.5120

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.091%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5122

smaller = more stable mixing

VEC

9.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.026

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

Interstitial Alloy

Matrix Element

Tm · 0.600

Related Tasks

Related computation task IDs (5)

aaadmlha aaadtakv aaadxfpq aaaeuqzt aaafwxqi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10351

Reference Citation

The crystal structure and related material properties of Tm3GaC were obtained from the Materials Project database (MP-ID: mp-10351, 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_Tm3GaC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22546300
_cell_length_b   5.22546300
_cell_length_c   5.22546300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm3GaC
_chemical_formula_sum   'Tm3 Ga1 C1'
_cell_volume   142.68368955
_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  0.50000000  0.50000000  1.0
  Tm  Tm1  1  0.50000000  0.00000000  0.50000000  1.0
  Tm  Tm2  1  0.50000000  0.50000000  0.00000000  1.0
  Ga  Ga3  1  0.50000000  0.50000000  0.50000000  1.0
  C  C4  1  0.00000000  0.00000000  0.00000000  1.0

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