Ti6Bi2B

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200724 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Ti6Bi2B

MP-ID

mp-3200724

Elements

Sites

Density

7.5134

g/cm³

Volume

158.24

Å³

Cell a

7.1319

Cell b

7.1319

Cell c

3.5924

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
14.34	6.1765	16.8	(1,-1,0,0)
14.34	6.1762	33.6	(1,0,-1,0)
24.78	3.5924	41.8	(0,0,0,1)
24.97	3.5660	54.6	(2,-1,-1,0)
24.97	3.5658	27.3	(1,1,-2,0)
28.75	3.1053	6.3	(1,-1,0,1)
28.75	3.1053	12.6	(1,0,-1,1)
28.91	3.0883	7.5	(2,-2,0,0)
28.91	3.0881	14.9	(2,0,-2,0)
35.47	2.5308	100.0	(2,-1,-1,1)
35.47	2.5307	50.0	(1,1,-2,1)
38.44	2.3419	13.6	(2,-2,0,1)
38.44	2.3418	27.2	(2,0,-2,1)
38.57	2.3345	14.1	(3,-2,-1,0)
38.57	2.3344	14.1	(3,-1,-2,0)
38.57	2.3343	14.1	(2,1,-3,0)
43.98	2.0588	16.8	(3,-3,0,0)
43.98	2.0587	33.5	(3,0,-3,0)
46.39	1.9575	15.9	(3,-2,-1,1)
46.39	1.9574	15.9	(3,-1,-2,1)
46.39	1.9574	15.9	(2,1,-3,1)
50.83	1.7962	18.1	(0,0,0,2)
51.14	1.7863	5.9	(3,-3,0,1)
51.14	1.7862	11.8	(3,0,-3,1)

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Energy Properties

Formation Energy/atom

-0.34929

eV/atom

Energy/atom

-22.79123

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.7912

eV/atom

Volume/atom

17.58

Å³

c/a Ratio

0.5037

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Ti · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.111

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

0.5127

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.698%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2295

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.066

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.797

Family

Ti-based Alloy

Matrix Element

Ti · 0.667

Related Tasks

Related computation task IDs (1)

aaahacuu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200724

Reference Citation

The crystal structure and related material properties of Ti6Bi2B were obtained from the Materials Project database (MP-ID: mp-3200724, 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_Ti6Bi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13191466
_cell_length_b   7.13191466
_cell_length_c   3.59236500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00368900
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti6Bi2B
_chemical_formula_sum   'Ti6 Bi2 B1'
_cell_volume   158.23670049
_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
  Ti  Ti0  1  0.21719565  0.99995205  0.00000000  1.0
  Ti  Ti1  1  0.99995205  0.21719465  0.00000000  1.0
  Ti  Ti2  1  0.78280247  0.78280247  0.00000000  1.0
  Ti  Ti3  1  0.63828033  0.99999494  0.50000000  1.0
  Ti  Ti4  1  0.36182344  0.36182344  0.50000000  1.0
  Ti  Ti5  1  0.99999494  0.63828033  0.50000000  1.0
  Bi  Bi6  1  0.66670597  0.33335834  0.00000000  1.0
  Bi  Bi7  1  0.33335934  0.66670697  0.00000000  1.0
  B  B8  1  0.99998780  0.99998780  0.50000000  1.0

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