TmAl4(GaFe3)2

高熵材料 HEA

MP-ID: mp-3293990 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

TmAl4(GaFe3)2

MP-ID

mp-3293990

Elements

Sites

Density

6.8406

g/cm³

Volume

182.39

Å³

Cell a

4.9231

Cell b

6.5658

Cell c

6.5658

α Angle

81.44

β Angle

67.98

γ Angle

67.98

Space Group

Immm

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
14.55	6.0866	100.0	(0,1,0)
20.81	4.2684	2.5	(1,1,0)
29.35	3.0433	12.8	(0,2,0)
29.40	3.0380	17.5	(1,1,2)
29.40	3.0380	52.4	(1,0,-1)
29.51	3.0270	43.6	(1,2,0)
32.77	2.7327	1.3	(0,1,2)
32.77	2.7327	1.3	(0,2,1)
33.04	2.7115	25.1	(0,2,-1)
36.10	2.4880	33.6	(1,2,2)
36.37	2.4700	9.2	(1,2,-1)
36.50	2.4615	18.5	(2,1,1)
39.49	2.2820	9.2	(2,1,2)
39.49	2.2820	9.2	(2,2,1)
41.77	2.1625	40.9	(0,2,2)
42.00	2.1514	52.3	(1,1,3)
42.00	2.1514	52.3	(1,-2,0)
42.13	2.1449	60.1	(1,3,0)
42.20	2.1416	62.0	(0,2,-2)
42.24	2.1393	52.2	(2,2,2)
42.35	2.1342	55.8	(2,2,0)
44.66	2.0289	1.6	(0,0,3)
44.66	2.0289	1.6	(0,3,0)
47.08	1.9304	9.8	(0,3,1)

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Energy Properties

Formation Energy/atom

-0.33002

eV/atom

Energy/atom

-13.51582

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.5158

eV/atom

Volume/atom

14.03

Å³

c/a Ratio

1.3337

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.9416

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.070950

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.462

Element Family

3d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

2.8864

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.789%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1659

smaller = more stable mixing

VEC

6.077

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.544

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkty

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293990

Reference Citation

The crystal structure and related material properties of TmAl4(GaFe3)2 were obtained from the Materials Project database (MP-ID: mp-3293990, 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_TmAl4(GaFe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92305069
_cell_length_b   6.56580483
_cell_length_c   6.56580559
_cell_angle_alpha   81.43724882
_cell_angle_beta   67.98181683
_cell_angle_gamma   67.98182218
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmAl4(GaFe3)2
_chemical_formula_sum   'Tm1 Al4 Ga2 Fe6'
_cell_volume   182.39383431
_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
  Al  Al1  1  0.00000000  0.66320069  0.33679931  1.0
  Al  Al2  1  1.00000000  0.33679931  0.66320069  1.0
  Al  Al3  1  0.34758621  0.65241379  0.65241379  1.0
  Al  Al4  1  0.65241379  0.34758621  0.34758621  1.0
  Ga  Ga5  1  0.30802992  0.19197008  0.19197008  1.0
  Ga  Ga6  1  0.69197008  0.80802992  0.80802992  1.0
  Fe  Fe7  1  0.50000000  0.23950679  0.76049321  1.0
  Fe  Fe8  1  0.50000000  0.76049321  0.23950679  1.0
  Fe  Fe9  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe10  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe11  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe12  1  0.50000000  0.00000000  0.50000000  1.0

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