Tb(GaFe)6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-645166 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tb(GaFe)6

MP-ID

mp-645166

Elements

Sites

Density

8.2154

g/cm³

Volume

184.40

Å³

Cell a

6.5647

Cell b

6.5647

Cell c

6.5647

α Angle

135.16

β Angle

98.73

γ Angle

98.00

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
14.60	6.0684	11.0	(1,0,0)
20.52	4.3291	2.5	(0,1,0)
20.55	4.3210	8.2	(0,0,1)
29.28	3.0504	18.8	(1,1,0)
29.36	3.0419	4.7	(1,0,1)
29.44	3.0342	1.3	(2,0,0)
32.91	2.7219	3.8	(2,1,-1)
33.11	2.7059	28.7	(2,-1,1)
35.87	2.5037	38.7	(1,-1,-1)
36.06	2.4909	71.6	(1,2,-1)
36.27	2.4770	33.2	(1,-1,2)
38.91	2.3145	2.0	(0,1,1)
41.73	2.1646	54.7	(0,2,0)
41.81	2.1605	53.9	(0,0,2)
41.95	2.1535	32.1	(2,2,-2)
41.98	2.1522	100.0	(2,1,0)
42.08	2.1472	58.7	(2,0,1)
42.28	2.1376	55.3	(2,-2,2)
44.81	2.0228	15.7	(3,0,0)
47.06	1.9312	53.3	(1,1,1)
47.26	1.9233	20.9	(3,1,-1)
47.43	1.9167	8.9	(2,-1,2)
47.48	1.9147	5.5	(3,-1,1)
49.46	1.8427	2.5	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.30056

eV/atom

Energy/atom

-5.96414

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.6144

eV/atom

Volume/atom

14.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.1076

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.071080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.462

Element Family

PostTransition-Noble

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

1.4680

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.424%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1921

smaller = more stable mixing

VEC

5.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.680

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.458

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.462

Related Tasks

Related computation task IDs (5)

aaadnlwo aaadsnpt aaaetpfy aaafiozl aaagacom

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-645166

Reference Citation

The crystal structure and related material properties of Tb(GaFe)6 were obtained from the Materials Project database (MP-ID: mp-645166, 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_Tb(GaFe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56472518
_cell_length_b   6.56472518
_cell_length_c   6.56472518
_cell_angle_alpha   135.16005587
_cell_angle_beta   98.72976109
_cell_angle_gamma   97.99845650
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb(GaFe)6
_chemical_formula_sum   'Tb1 Ga6 Fe6'
_cell_volume   184.40483799
_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  0.00000000  1.0
  Ga  Ga1  1  0.81295064  0.31295064  0.50000000  1.0
  Ga  Ga2  1  0.65423826  0.65423826  0.00000000  1.0
  Ga  Ga3  1  0.34576174  0.34576174  -0.00000000  1.0
  Ga  Ga4  1  0.33443058  0.00000000  0.33443058  1.0
  Ga  Ga5  1  0.18704936  0.68704936  0.50000000  1.0
  Ga  Ga6  1  0.66556942  -0.00000000  0.66556942  1.0
  Fe  Fe7  1  0.75688553  0.50000000  0.25688553  1.0
  Fe  Fe8  1  0.24311447  0.50000000  0.74311447  1.0
  Fe  Fe9  1  -0.00000000  -0.00000000  0.50000000  1.0
  Fe  Fe10  1  0.50000000  -0.00000000  0.00000000  1.0
  Fe  Fe11  1  -0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe12  1  0.50000000  0.50000000  0.50000000  1.0

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