TmGa5Co

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1025257 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

TmGa5Co

MP-ID

mp-1025257

Elements

Sites

Density

8.2724

g/cm³

Volume

115.72

Å³

Cell a

4.1523

Cell b

4.1523

Cell c

6.7116

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
13.19	6.7116	6.8	(0,0,1)
21.40	4.1523	24.5	(1,0,0)
25.22	3.5312	1.2	(1,0,1)
26.56	3.3558	2.3	(0,0,2)
33.31	2.6900	53.9	(1,1,1)
34.36	2.6100	14.7	(1,0,2)
40.31	2.2372	19.2	(0,0,3)
40.84	2.2097	100.0	(1,1,2)
43.59	2.0762	55.1	(2,0,0)
45.74	1.9834	1.4	(2,0,1)
49.06	1.8570	5.4	(2,1,0)
51.34	1.7795	1.3	(1,1,3)
51.78	1.7656	1.5	(2,0,2)
54.70	1.6779	4.1	(0,0,4)
56.65	1.6248	7.0	(2,1,2)
59.41	1.5557	3.0	(1,0,4)
60.87	1.5218	22.5	(2,0,3)
63.35	1.4681	17.6	(2,2,0)
63.90	1.4568	7.8	(1,1,4)
67.69	1.3841	1.0	(3,0,0)
72.42	1.3050	6.9	(2,0,4)
73.49	1.2887	10.9	(3,1,1)
74.10	1.2795	1.6	(3,0,2)
76.52	1.2450	2.9	(2,1,4)

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Energy Properties

Formation Energy/atom

-0.45575

eV/atom

Energy/atom

-4.27809

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.5393

eV/atom

Volume/atom

16.53

Å³

c/a Ratio

1.6163

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

97.330

GPa

G_VRH

52.000

GPa

Young's Modulus E

132.418

GPa

Poisson Ratio ν

0.273

Pugh Ratio K/G

1.872

Vickers Hardness Est.

6.691

GPa

Ductility

Brittle

Anisotropy

0.067

Lame λ

62.663

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.714

Element Family

PostTransition-Noble

Solute Fraction

0.286

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

8.6080

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.757%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2015

smaller = more stable mixing

VEC

5.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.560

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

ROM Blended-Feature Radar

Rating & Classification

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0670

Homogeneous Poisson ν

0.2730

Debye Temperature

366.1

Sound Velocity

2,791.2

m/s

Homogeneity

0.2730

Related Tasks

Related computation task IDs (5)

aaadmmff aaadsxfe aaaembgw aaaeurpp aaafxibw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025257

Reference Citation

The crystal structure and related material properties of TmGa5Co were obtained from the Materials Project database (MP-ID: mp-1025257, 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_TmGa5Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15231946
_cell_length_b   4.15231946
_cell_length_c   6.71156898
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmGa5Co
_chemical_formula_sum   'Tm1 Ga5 Co1'
_cell_volume   115.71924076
_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
  Ga  Ga1  1  0.00000000  0.50000000  0.30992501  1.0
  Ga  Ga2  1  -0.00000000  0.50000000  0.69007499  1.0
  Ga  Ga3  1  0.50000000  -0.00000000  0.30992501  1.0
  Ga  Ga4  1  0.50000000  0.00000000  0.69007499  1.0
  Ga  Ga5  1  0.50000000  0.50000000  -0.00000000  1.0
  Co  Co6  1  0.00000000  -0.00000000  0.50000000  1.0

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