Tm(CoGe)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1104464 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Tm(CoGe)6

MP-ID

mp-1104464

Elements

Sites

Density

9.0697

g/cm³

Volume

175.46

Å³

Cell a

5.0793

Cell b

5.0793

Cell c

7.8534

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

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
11.27	7.8534	9.5	(0,0,0,1)
20.19	4.3988	1.9	(1,0,-1,0)
23.18	3.8378	3.9	(1,0,-1,1)
23.18	3.8378	7.9	(1,-1,0,1)
30.52	2.9293	6.1	(1,0,-1,2)
34.25	2.6178	10.6	(0,0,0,3)
35.34	2.5396	47.5	(2,-1,-1,0)
35.34	2.5396	23.8	(1,-2,1,0)
37.21	2.4164	3.6	(2,-1,-1,1)
40.08	2.2496	40.7	(1,0,-1,3)
41.04	2.1994	18.5	(2,0,-2,0)
41.04	2.1994	37.0	(2,-2,0,0)
42.39	2.1325	100.0	(2,-1,-1,2)
42.69	2.1179	1.6	(2,-2,0,1)
46.24	1.9634	24.0	(0,0,0,4)
47.38	1.9189	41.3	(2,0,-2,2)
50.04	1.8228	21.4	(2,-1,-1,3)
50.93	1.7929	8.8	(1,0,-1,4)
54.49	1.6839	5.6	(2,0,-2,3)
54.49	1.6839	11.2	(2,-2,0,3)
56.58	1.6265	1.5	(3,-1,-2,1)
59.51	1.5533	7.6	(2,-1,-1,4)
60.47	1.5310	1.6	(3,-1,-2,2)
62.82	1.4792	2.2	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

-0.34211

eV/atom

Energy/atom

-6.11297

eV/atom

Energy above Hull

0.0095

eV/atom

Uncorrected Energy

-6.1130

eV/atom

Volume/atom

13.50

Å³

c/a Ratio

1.5462

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0446

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.462

Element Family

3d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

3.8954

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.341%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1954

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.946

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaejaur

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1104464

Reference Citation

The crystal structure and related material properties of Tm(CoGe)6 were obtained from the Materials Project database (MP-ID: mp-1104464, 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_Tm(CoGe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07925900
_cell_length_b   5.07925847
_cell_length_c   7.85340500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999696
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm(CoGe)6
_chemical_formula_sum   'Tm1 Co6 Ge6'
_cell_volume   175.46451959
_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  0.00000000  0.00000000  1.0
  Co  Co1  1  0.50000000  0.50000000  0.74973800  1.0
  Co  Co2  1  0.50000000  0.00000000  0.74973800  1.0
  Co  Co3  1  0.00000000  0.50000000  0.74973800  1.0
  Co  Co4  1  0.50000000  0.50000000  0.25026200  1.0
  Co  Co5  1  0.50000000  0.00000000  0.25026200  1.0
  Co  Co6  1  0.00000000  0.50000000  0.25026200  1.0
  Ge  Ge7  1  0.66666700  0.33333300  0.00000000  1.0
  Ge  Ge8  1  0.33333300  0.66666700  0.00000000  1.0
  Ge  Ge9  1  0.66666700  0.33333300  0.50000000  1.0
  Ge  Ge10  1  0.33333300  0.66666700  0.50000000  1.0
  Ge  Ge11  1  0.00000000  0.00000000  0.65612800  1.0
  Ge  Ge12  1  0.00000000  0.00000000  0.34387200  1.0

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