BiBTe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631511 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

BiBTe

MP-ID

mp-631511

Elements

Sites

Density

7.9101

g/cm³

Volume

72.93

Å³

Cell a

4.6896

Cell b

4.6896

Cell c

4.6896

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 13)

2θ	d (Å)	I	hkl
23.23	3.8290	11.9	(1,1,1)
26.89	3.3160	100.0	(1,1,0)
38.39	2.3448	87.5	(2,1,1)
45.35	1.9996	7.0	(2,2,1)
47.49	1.9145	29.3	(2,2,2)
55.42	1.6580	15.2	(2,2,0)
60.89	1.5215	3.1	(3,2,2)
62.64	1.4830	38.9	(3,2,1)
69.43	1.3538	31.2	(3,3,2)
74.32	1.2763	2.5	(3,3,1)
82.23	1.1724	10.1	(4,2,2)
86.90	1.1210	2.8	(4,2,1)
88.45	1.1053	20.1	(4,3,3)

Get direct link

Energy Properties

Formation Energy/atom

1.10109

eV/atom

Energy/atom

-29.32086

eV/atom

Energy above Hull

1.2535

eV/atom

Uncorrected Energy

-3.4500

eV/atom

Volume/atom

24.31

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.333

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

2.5512

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.646%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0340

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.316

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.190

Family

Bi-rich Multi-Component

Matrix Element

Bi · 0.333

Related Tasks

Related computation task IDs (5)

aaaddjas aaadntaf aaadwmeq aaaetqpg aaafsifq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631511

Reference Citation

The crystal structure and related material properties of BiBTe were obtained from the Materials Project database (MP-ID: mp-631511, 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_BiBTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68957319
_cell_length_b   4.68957319
_cell_length_c   4.68957319
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiBTe
_chemical_formula_sum   'Bi1 B1 Te1'
_cell_volume   72.92643029
_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
  Bi  Bi0  1  0.00000000  0.00000000  0.00000000  1.0
  B  B1  1  0.75000000  0.75000000  0.75000000  1.0
  Te  Te2  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link