Tb6FeBi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079285 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tb6FeBi2

MP-ID

mp-1079285

Elements

Sites

Density

9.3052

g/cm³

Volume

254.72

Å³

Cell a

8.3623

Cell b

4.1987

Cell c

8.3681

α Angle

90.00

β Angle

119.90

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
21.16	4.1987	24.3	(0,1,-1,0)
21.21	4.1892	4.6	(1,0,-1,1)
21.24	4.1841	5.6	(1,0,-1,-2)
21.25	4.1812	5.2	(2,0,-2,-1)
30.13	2.9656	98.9	(1,1,-2,1)
30.15	2.9637	100.0	(1,1,-2,-2)
30.16	2.9627	96.6	(2,1,-3,-1)
32.62	2.7449	55.9	(0,1,-1,2)
32.64	2.7438	54.9	(2,1,-3,0)
32.65	2.7427	27.8	(1,0,-1,2)
32.66	2.7419	28.6	(2,0,-2,1)
32.66	2.7418	62.6	(2,1,-3,-2)
32.68	2.7403	30.9	(1,0,-1,-3)
32.71	2.7381	32.1	(3,0,-3,-1)
32.71	2.7380	26.5	(2,0,-2,-3)
32.72	2.7367	26.8	(3,0,-3,-2)
37.18	2.4182	31.4	(0,0,0,3)
37.21	2.4165	30.4	(3,0,-3,0)
37.25	2.4136	31.0	(3,0,-3,-3)
39.23	2.2962	18.6	(1,1,-2,2)
39.24	2.2957	19.7	(2,1,-3,1)
39.26	2.2948	16.5	(1,-1,0,-3)
39.28	2.2935	17.9	(3,1,-4,-1)
39.28	2.2935	15.2	(2,1,-3,-3)

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Energy Properties

Formation Energy/atom

-0.40716

eV/atom

Energy/atom

-5.30464

eV/atom

Energy above Hull

0.0191

eV/atom

Uncorrected Energy

-5.3046

eV/atom

Volume/atom

28.30

Å³

c/a Ratio

1.0007

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0651

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.667

Element Family

Lanthanide

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

5.5893

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.315%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4071

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.592

Family

Tb-rich Multi-Component

Matrix Element

Tb · 0.667

Related Tasks

Related computation task IDs (1)

aaaeiyzd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079285

Reference Citation

The crystal structure and related material properties of Tb6FeBi2 were obtained from the Materials Project database (MP-ID: mp-1079285, 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_Tb6FeBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.36234100
_cell_length_b   4.19870100
_cell_length_c   8.36811310
_cell_angle_alpha   90.00000000
_cell_angle_beta   119.89535767
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb6FeBi2
_chemical_formula_sum   'Tb6 Fe1 Bi2'
_cell_volume   254.71702258
_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  0.24548300  0.00000000  0.23607100  1.0
  Tb  Tb1  1  0.02033400  0.00000000  0.77543200  1.0
  Tb  Tb2  1  0.78872700  0.00000000  0.01110600  1.0
  Tb  Tb3  1  0.01799400  0.50000000  0.40656400  1.0
  Tb  Tb4  1  0.62814800  0.50000000  0.61972600  1.0
  Tb  Tb5  1  0.41584400  0.50000000  0.00948100  1.0
  Fe  Fe6  1  0.01389600  0.50000000  0.00007700  1.0
  Bi  Bi7  1  0.68220200  0.00000000  0.34300900  1.0
  Bi  Bi8  1  0.35340300  0.00000000  0.67416400  1.0

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