TmCo2GeC

High-Entropy Materials HEA

MP-ID: mp-3249949 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TmCo2GeC

MP-ID

mp-3249949

Elements

Sites

Density

9.4137

g/cm³

Volume

131.04

Å³

Cell a

5.5842

Cell b

5.5842

Cell c

6.7467

α Angle

90.00

β Angle

90.00

γ Angle

141.47

Space Group

Cmcm

Point Group

mmm

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
16.82	5.2715	3.2	(1,-1,0)
21.39	4.1539	10.5	(1,-1,1)
25.61	3.4784	20.0	(1,0,0)
25.61	3.4784	20.0	(0,1,0)
26.42	3.3733	41.7	(0,0,2)
31.49	2.8414	26.4	(1,-1,2)
34.01	2.6358	4.1	(2,-2,0)
35.29	2.5431	38.9	(2,-1,0)
35.29	2.5431	38.9	(1,-2,0)
36.60	2.4550	99.4	(2,-2,1)
37.13	2.4216	100.0	(1,0,2)
37.13	2.4216	100.0	(0,1,2)
37.81	2.3797	76.8	(2,-1,1)
37.81	2.3797	76.8	(1,-2,1)
43.58	2.0769	37.1	(2,-2,2)
43.76	2.0685	35.5	(1,-1,3)
48.18	1.8886	23.1	(1,0,3)
49.47	1.8423	57.8	(1,1,0)
51.76	1.7663	3.4	(3,-2,1)
51.76	1.7663	3.4	(2,-3,1)
53.57	1.7108	8.2	(2,-2,3)
53.92	1.7004	9.8	(3,-3,1)
54.40	1.6867	23.1	(0,0,4)
54.47	1.6847	22.5	(2,-1,3)

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Energy Properties

Formation Energy/atom

-0.46958

eV/atom

Energy/atom

-17.55132

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.5513

eV/atom

Volume/atom

13.10

Å³

c/a Ratio

1.2082

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Co · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

1.5072

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.716%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4140

smaller = more stable mixing

VEC

7.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.268

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxqb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249949

Reference Citation

The crystal structure and related material properties of TmCo2GeC were obtained from the Materials Project database (MP-ID: mp-3249949, 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_TmCo2GeC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58415803
_cell_length_b   5.58415730
_cell_length_c   6.74666834
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   141.47206651
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmCo2GeC
_chemical_formula_sum   'Tm2 Co4 Ge2 C2'
_cell_volume   131.04495999
_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  0.54794625  0.45205375  0.25000000  1.0
  Tm  Tm1  1  0.45205375  0.54794625  0.75000000  1.0
  Co  Co2  1  0.83950667  0.16049333  0.05569320  1.0
  Co  Co3  1  0.16049333  0.83950667  0.94430680  1.0
  Co  Co4  1  0.16049333  0.83950667  0.55569320  1.0
  Co  Co5  1  0.83950667  0.16049333  0.44430680  1.0
  Ge  Ge6  1  0.26951906  0.73048094  0.25000000  1.0
  Ge  Ge7  1  0.73048094  0.26951906  0.75000000  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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