TmGaCo3C

High-Entropy Materials HEA

MP-ID: mp-3294818 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

TmGaCo3C

MP-ID

mp-3294818

Elements

Sites

Density

9.8696

g/cm³

Volume

143.84

Å³

Cell a

5.0596

Cell b

5.0597

Cell c

6.4880

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

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
20.27	4.3818	16.8	(1,-1,0,0)
20.27	4.3818	16.8	(0,1,-1,0)
20.27	4.3817	16.8	(1,0,-1,0)
27.50	3.2440	24.8	(0,0,0,2)
34.40	2.6073	74.3	(1,-1,0,2)
34.40	2.6073	74.3	(0,1,-1,2)
34.40	2.6072	74.3	(1,0,-1,2)
35.48	2.5299	40.6	(1,-2,1,0)
35.48	2.5298	40.5	(2,-1,-1,0)
35.48	2.5298	40.5	(1,1,-2,0)
38.18	2.3570	13.0	(1,-2,1,1)
38.18	2.3570	13.0	(2,-1,-1,1)
38.18	2.3570	13.0	(1,1,-2,1)
41.20	2.1909	72.3	(2,-2,0,0)
41.20	2.1909	72.3	(0,2,-2,0)
41.20	2.1909	72.3	(2,0,-2,0)
41.77	2.1627	35.1	(0,0,0,3)
43.60	2.0758	11.1	(2,-2,0,1)
43.60	2.0758	11.1	(0,2,-2,1)
43.60	2.0757	11.1	(2,0,-2,1)
45.47	1.9949	100.0	(1,-2,1,2)
45.47	1.9949	100.0	(2,-1,-1,2)
45.47	1.9949	100.0	(1,1,-2,2)
46.85	1.9393	7.3	(1,-1,0,3)

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Energy Properties

Formation Energy/atom

-0.33756

eV/atom

Energy/atom

-16.37319

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.3732

eV/atom

Volume/atom

11.99

Å³

c/a Ratio

1.2823

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1352

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

1.0387

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.456%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3765

smaller = more stable mixing

VEC

7.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.642

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflzu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294818

Reference Citation

The crystal structure and related material properties of TmGaCo3C were obtained from the Materials Project database (MP-ID: mp-3294818, 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_TmGaCo3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05963729
_cell_length_b   5.05973113
_cell_length_c   6.48801642
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00109333
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmGaCo3C
_chemical_formula_sum   'Tm2 Ga2 Co6 C2'
_cell_volume   143.84163503
_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  0.00000000  0.00000000  0.00000000  1.0
  Tm  Tm1  1  0.00000000  0.00000000  0.50000000  1.0
  Ga  Ga2  1  0.66670689  0.33331384  0.00000000  1.0
  Ga  Ga3  1  0.33329311  0.66668616  0.00000000  1.0
  Co  Co4  1  0.50000000  0.50000000  0.69577551  1.0
  Co  Co5  1  0.50000000  0.00000000  0.69577100  1.0
  Co  Co6  1  0.00000000  0.50000000  0.69576837  1.0
  Co  Co7  1  0.50000000  0.50000000  0.30422449  1.0
  Co  Co8  1  0.50000000  0.00000000  0.30422900  1.0
  Co  Co9  1  0.00000000  0.50000000  0.30423163  1.0
  C  C10  1  0.66673367  0.33332837  0.50000000  1.0
  C  C11  1  0.33326633  0.66667163  0.50000000  1.0

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