Tb4Ga6FeGe6

High-Entropy Materials HEA

MP-ID: mp-630372 · Space group: Im-3m (#229)

Materials Project API

Basic Information

Formula

Tb4Ga6FeGe6

MP-ID

mp-630372

Elements

Sites

Density

8.0613

g/cm³

Volume

318.40

Å³

Cell a

7.4507

Cell b

7.4507

Cell c

7.4507

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
20.65	4.3017	9.8	(1,1,-1)
29.36	3.0418	23.4	(2,0,0)
32.92	2.7206	3.1	(2,1,-1)
36.17	2.4836	100.0	(1,1,1)
39.18	2.2994	4.4	(2,1,0)
42.01	2.1508	56.9	(2,2,-2)
44.69	2.0278	3.2	(3,0,0)
47.25	1.9238	7.4	(3,1,-1)
49.71	1.8343	4.3	(2,1,1)
52.08	1.7562	7.0	(2,2,0)
60.91	1.5209	34.1	(4,0,0)
63.00	1.4755	1.1	(2,2,1)
65.05	1.4339	4.3	(3,1,1)
69.04	1.3603	6.6	(4,2,-2)
71.00	1.3275	1.3	(4,1,0)
72.94	1.2970	32.1	(3,3,-1)
74.85	1.2685	2.0	(4,2,-1)
76.75	1.2418	10.5	(2,2,2)
82.37	1.1708	3.4	(4,1,1)
84.22	1.1497	6.1	(4,2,0)
86.07	1.1297	1.2	(5,2,-2)
89.75	1.0926	1.6	(5,1,0)

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Energy Properties

Formation Energy/atom

-0.48851

eV/atom

Energy/atom

-4.77841

eV/atom

Energy above Hull

0.0477

eV/atom

Uncorrected Energy

-4.7784

eV/atom

Volume/atom

18.73

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0109

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.353

Element Family

PostTransition-Noble

Solute Fraction

0.647

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2423

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3281

J/mol·K

Ω Parameter

1.6295

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.032%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3517

smaller = more stable mixing

VEC

5.059

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.492

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8961

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnfmh aaadtezp aaadyxfm aaaeufxm aaafygza

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-630372

Reference Citation

The crystal structure and related material properties of Tb4Ga6FeGe6 were obtained from the Materials Project database (MP-ID: mp-630372, 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_Tb4Ga6FeGe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45074391
_cell_length_b   7.45074391
_cell_length_c   7.45074391
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4Ga6FeGe6
_chemical_formula_sum   'Tb4 Ga6 Fe1 Ge6'
_cell_volume   318.40290254
_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
  Tb  Tb0  1  0.00000000  0.00000000  0.50000000  1.0
  Tb  Tb1  1  0.50000000  0.50000000  0.50000000  1.0
  Tb  Tb2  1  0.00000000  0.50000000  0.00000000  1.0
  Tb  Tb3  1  0.50000000  0.00000000  0.00000000  1.0
  Ga  Ga4  1  0.75000000  0.50000000  0.25000000  1.0
  Ga  Ga5  1  0.50000000  0.75000000  0.25000000  1.0
  Ga  Ga6  1  0.75000000  0.25000000  0.50000000  1.0
  Ga  Ga7  1  0.25000000  0.75000000  0.50000000  1.0
  Ga  Ga8  1  0.25000000  0.50000000  0.75000000  1.0
  Ga  Ga9  1  0.50000000  0.25000000  0.75000000  1.0
  Fe  Fe10  1  0.00000000  0.00000000  0.00000000  1.0
  Ge  Ge11  1  0.28788800  0.28788800  0.00000000  1.0
  Ge  Ge12  1  0.00000000  0.28788800  0.28788800  1.0
  Ge  Ge13  1  0.00000000  0.71211200  0.71211200  1.0
  Ge  Ge14  1  0.71211200  0.71211200  0.00000000  1.0
  Ge  Ge15  1  0.28788800  0.00000000  0.28788800  1.0
  Ge  Ge16  1  0.71211200  0.00000000  0.71211200  1.0

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