TlCoBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631546 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

TlCoBi

MP-ID

mp-631546

Elements

Sites

Density

9.3849

g/cm³

Volume

83.57

Å³

Cell a

4.9074

Cell b

4.9074

Cell c

4.9074

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
22.19	4.0069	65.1	(1,1,1)
25.67	3.4700	1.8	(1,1,0)
36.62	2.4537	100.0	(2,1,1)
43.24	2.0925	35.9	(2,2,1)
52.76	1.7350	17.7	(2,2,0)
57.92	1.5922	15.6	(3,2,2)
65.94	1.4166	36.5	(3,3,2)
70.51	1.3356	11.9	(3,3,3)
77.86	1.2269	11.5	(4,2,2)
82.17	1.1731	12.2	(4,3,2)
89.26	1.0973	17.1	(4,3,1)

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Energy Properties

Formation Energy/atom

0.84534

eV/atom

Energy/atom

-40.79326

eV/atom

Energy above Hull

0.8598

eV/atom

Uncorrected Energy

-3.6101

eV/atom

Volume/atom

27.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9878

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tl · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.5128

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.721%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1657

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

17.157

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Tl-rich Multi-Component

Matrix Element

Tl · 0.333

Related Tasks

Related computation task IDs (5)

aaaddaco aaadobdg aaadupka aaaesigt aaafsmuk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631546

Reference Citation

The crystal structure and related material properties of TlCoBi were obtained from the Materials Project database (MP-ID: mp-631546, 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_TlCoBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90738187
_cell_length_b   4.90738187
_cell_length_c   4.90738187
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCoBi
_chemical_formula_sum   'Tl1 Co1 Bi1'
_cell_volume   83.56695259
_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
  Tl  Tl0  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co1  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi2  1  0.25000000  0.25000000  0.25000000  1.0

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