TmMgGa

高熵材料 HEA 传统材料 TRA

MP-ID: mp-11156 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TmMgGa

MP-ID

mp-11156

Elements

Sites

Density

6.7559

g/cm³

Volume

193.90

Å³

Cell a

7.1552

Cell b

7.1552

Cell c

4.3732

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
14.29	6.1966	5.4	(1,-1,0,0)
14.29	6.1966	10.8	(1,0,-1,0)
20.31	4.3732	27.7	(0,0,0,1)
24.89	3.5776	14.7	(2,-1,-1,0)
24.89	3.5776	7.4	(1,1,-2,0)
28.82	3.0983	35.0	(2,0,-2,0)
32.33	2.7691	49.0	(2,-1,-1,1)
32.33	2.7691	24.5	(1,1,-2,1)
35.51	2.5281	100.0	(2,0,-2,1)
38.44	2.3421	11.9	(3,-2,-1,0)
38.44	2.3421	11.9	(3,-1,-2,0)
41.29	2.1866	23.6	(0,0,0,2)
43.83	2.0655	7.2	(3,-3,0,0)
43.83	2.0655	3.6	(3,0,-3,0)
43.85	2.0647	14.0	(3,-1,-2,1)
43.91	2.0620	2.1	(1,0,-1,2)
48.81	1.8657	7.4	(2,-1,-1,2)
51.06	1.7888	5.6	(4,-2,-2,0)
51.06	1.7888	2.8	(2,2,-4,0)
51.13	1.7865	14.5	(2,0,-2,2)
53.30	1.7186	14.0	(4,-1,-3,0)
53.30	1.7186	7.0	(3,1,-4,0)
55.50	1.6557	1.4	(4,-2,-2,1)
57.63	1.5995	9.8	(4,-3,-1,1)

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Energy Properties

Formation Energy/atom

-0.46062

eV/atom

Energy/atom

-3.50764

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.4547

eV/atom

Volume/atom

21.54

Å³

c/a Ratio

0.6112

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

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.7377

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.531%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2510

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.333

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacavpb aaadsxqe aaaemlzz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11156

Reference Citation

The crystal structure and related material properties of TmMgGa were obtained from the Materials Project database (MP-ID: mp-11156, 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_TmMgGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15521951
_cell_length_b   7.15521979
_cell_length_c   4.37323114
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmMgGa
_chemical_formula_sum   'Tm3 Mg3 Ga3'
_cell_volume   193.90051996
_cell_formula_units_Z   3
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  0.57258775  0.00000000  1.0
  Tm  Tm1  1  0.42741225  0.42741225  -0.00000000  1.0
  Tm  Tm2  1  0.57258775  0.00000000  0.00000000  1.0
  Mg  Mg3  1  -0.00000000  0.24369779  0.50000000  1.0
  Mg  Mg4  1  0.75630221  0.75630221  0.50000000  1.0
  Mg  Mg5  1  0.24369779  -0.00000000  0.50000000  1.0
  Ga  Ga6  1  0.66666700  0.33333300  0.50000000  1.0
  Ga  Ga7  1  0.33333300  0.66666700  0.50000000  1.0
  Ga  Ga8  1  -0.00000000  0.00000000  -0.00000000  1.0

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