CuTcBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631463 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

CuTcBi

MP-ID

mp-631463

Elements

Sites

Density

10.0986

g/cm³

Volume

60.93

Å³

Cell a

4.4168

Cell b

4.4168

Cell c

4.4168

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
24.69	3.6063	50.3	(1,1,1)
28.58	3.1232	27.7	(1,1,0)
40.86	2.2084	100.0	(2,1,1)
48.33	1.8833	25.9	(2,2,1)
50.62	1.8032	8.0	(2,2,2)
59.17	1.5616	16.7	(2,2,0)
65.09	1.4330	11.1	(3,1,1)
67.00	1.3967	10.5	(3,2,1)
74.41	1.2750	34.0	(3,1,0)
79.78	1.2021	8.7	(3,3,1)
88.56	1.1042	11.3	(4,2,2)

Get direct link

Energy Properties

Formation Energy/atom

0.68143

eV/atom

Energy/atom

-31.08981

eV/atom

Energy above Hull

0.6814

eV/atom

Uncorrected Energy

-5.4352

eV/atom

Volume/atom

20.31

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.333

Element Family

3d-TM

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

7.4200

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.742%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0566

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.778

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.355

Family

Cu-rich Multi-Component

Matrix Element

Cu · 0.333

Related Tasks

Related computation task IDs (5)

aaadcrrg aaadosqm aaadwljo aaaetsur aaafcnjj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631463

Reference Citation

The crystal structure and related material properties of CuTcBi were obtained from the Materials Project database (MP-ID: mp-631463, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CuTcBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41679402
_cell_length_b   4.41679402
_cell_length_c   4.41679402
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTcBi
_chemical_formula_sum   'Cu1 Tc1 Bi1'
_cell_volume   60.92652935
_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
  Cu  Cu0  1  0.50000000  0.50000000  0.50000000  1.0
  Tc  Tc1  1  0.75000000  0.75000000  0.75000000  1.0
  Bi  Bi2  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link