Tb12Ni6Bi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296027 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

Tb12Ni6Bi

MP-ID

mp-3296027

Elements

Sites

Density

8.8442

g/cm³

Volume

463.43

Å³

Cell a

8.4437

Cell b

8.4437

Cell c

8.4437

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
18.20	4.8750	4.0	(1,1,-1)
22.34	3.9804	3.1	(2,0,-1)
25.85	3.4471	5.0	(2,0,-2)
28.96	3.0832	70.7	(2,1,-2)
31.79	2.8146	30.3	(3,-1,-1)
31.79	2.8146	30.3	(1,1,-3)
34.42	2.6058	51.5	(3,0,-2)
34.42	2.6058	100.0	(1,0,-3)
36.88	2.4375	15.1	(2,-2,2)
36.88	2.4375	7.5	(2,2,-2)
39.20	2.2981	12.1	(3,0,-3)
41.42	2.1802	1.6	(3,-1,-3)
41.42	2.1802	1.9	(3,1,-1)
43.54	2.0787	2.1	(4,-1,-2)
43.54	2.0787	2.1	(2,1,-4)
45.58	1.9902	5.9	(4,0,-2)
47.55	1.9121	2.0	(4,-3,0)
47.55	1.9121	34.7	(4,-1,-3)
54.91	1.6721	8.0	(4,-4,1)
54.91	1.6721	40.0	(5,-1,-2)
56.64	1.6250	21.2	(5,-1,-3)
58.34	1.5817	13.8	(5,-3,0)
58.34	1.5817	41.5	(3,2,-5)
61.65	1.5045	1.8	(5,0,-4)

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Energy Properties

Formation Energy/atom

-0.41001

eV/atom

Energy/atom

-26.99473

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.9947

eV/atom

Volume/atom

24.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.7412

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.632

Element Family

Lanthanide

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8092

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7277

J/mol·K

Ω Parameter

13.5197

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.803%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3990

smaller = more stable mixing

VEC

9.105

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.798

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7366

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

Tb-rich Multi-Component

Matrix Element

Tb · 0.632

Related Tasks

Related computation task IDs (1)

aaahfnuh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296027

Reference Citation

The crystal structure and related material properties of Tb12Ni6Bi were obtained from the Materials Project database (MP-ID: mp-3296027, 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_Tb12Ni6Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44372646
_cell_length_b   8.44372626
_cell_length_c   8.44372591
_cell_angle_alpha   109.47121981
_cell_angle_beta   109.47121932
_cell_angle_gamma   109.47122580
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb12Ni6Bi
_chemical_formula_sum   'Tb12 Ni6 Bi1'
_cell_volume   463.42613380
_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  0.81136398  0.69158936  0.50295334  1.0
  Tb  Tb1  1  0.18863602  0.30841064  0.49704666  1.0
  Tb  Tb2  1  0.18863602  0.69158936  0.88022537  1.0
  Tb  Tb3  1  0.81136398  0.30841064  0.11977463  1.0
  Tb  Tb4  1  0.69158936  0.50295334  0.81136398  1.0
  Tb  Tb5  1  0.30841064  0.49704666  0.18863602  1.0
  Tb  Tb6  1  0.69158936  0.88022537  0.18863602  1.0
  Tb  Tb7  1  0.30841064  0.11977463  0.81136398  1.0
  Tb  Tb8  1  0.50295334  0.81136398  0.69158936  1.0
  Tb  Tb9  1  0.49704666  0.18863602  0.30841064  1.0
  Tb  Tb10  1  0.11977463  0.81136398  0.30841064  1.0
  Tb  Tb11  1  0.88022537  0.18863602  0.69158936  1.0
  Ni  Ni12  1  0.87682998  0.37682998  0.50000000  1.0
  Ni  Ni13  1  0.12317002  0.62317002  0.50000000  1.0
  Ni  Ni14  1  0.37682998  0.50000000  0.87682998  1.0
  Ni  Ni15  1  0.62317002  0.50000000  0.12317002  1.0
  Ni  Ni16  1  0.50000000  0.87682998  0.37682998  1.0
  Ni  Ni17  1  0.50000000  0.12317002  0.62317002  1.0
  Bi  Bi18  1  0.00000000  0.00000000  0.00000000  1.0

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