Ti4NbBi4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201312 · Space group: I4/m (#87)

Materials Project API

Basic Information

Formula

Ti4NbBi4

MP-ID

mp-3201312

Elements

Sites

Density

8.9102

g/cm³

Volume

208.78

Å³

Cell a

7.7705

Cell b

7.7705

Cell c

7.7705

α Angle

93.18

β Angle

93.18

γ Angle

152.75

Space Group

I4/m

Point Group

4/m

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
23.56	3.7759	53.8	(2,-2,0)
25.72	3.4631	33.5	(1,0,0)
26.39	3.3773	100.0	(2,-2,1)
30.77	2.9056	74.6	(1,0,1)
30.77	2.9056	74.6	(2,-1,-1)
33.56	2.6700	4.9	(2,-2,2)
35.16	2.5522	45.2	(2,-1,1)
35.16	2.5522	45.2	(2,-1,-2)
35.67	2.5173	14.0	(3,-3,0)
37.67	2.3881	77.6	(3,-3,1)
39.12	2.3027	6.6	(1,0,2)
39.12	2.3027	3.3	(3,-2,0)
39.12	2.3027	3.3	(1,0,-3)
42.76	2.1145	34.3	(2,-1,2)
42.76	2.1145	34.3	(3,-2,-2)
43.19	2.0945	14.9	(3,-3,2)
49.40	1.8449	29.1	(1,0,3)
49.40	1.8449	27.1	(4,-3,0)
49.40	1.8449	18.7	(3,-2,-3)
49.78	1.8316	20.3	(4,-4,1)
49.82	1.8305	25.5	(1,1,-1)
51.33	1.7800	2.7	(3,-3,3)
52.48	1.7438	4.2	(2,-1,3)
52.48	1.7438	3.2	(4,-3,1)

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Energy Properties

Formation Energy/atom

-0.22518

eV/atom

Energy/atom

-34.72454

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.7245

eV/atom

Volume/atom

23.20

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

3.1376

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.301%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2332

smaller = more stable mixing

VEC

4.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.606

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.679

Family

Ti-rich Multi-Component

Matrix Element

Ti · 0.444

Related Tasks

Related computation task IDs (1)

aaahadrk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201312

Reference Citation

The crystal structure and related material properties of Ti4NbBi4 were obtained from the Materials Project database (MP-ID: mp-3201312, 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…

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Raw CIF Data

# generated using pymatgen
data_Ti4NbBi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77052249
_cell_length_b   7.77052268
_cell_length_c   7.77052139
_cell_angle_alpha   93.18099687
_cell_angle_beta   93.18099348
_cell_angle_gamma   152.75025539
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4NbBi4
_chemical_formula_sum   'Ti4 Nb1 Bi4'
_cell_volume   208.78340894
_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  0.61093979  0.68040866  0.29134845  1.0
  Ti  Ti1  1  0.38906021  0.31959134  0.70865155  1.0
  Ti  Ti2  1  0.31959134  0.61093979  0.93053112  1.0
  Ti  Ti3  1  0.68040866  0.38906021  0.06946888  1.0
  Nb  Nb4  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi5  1  0.71231027  0.93426374  0.64657401  1.0
  Bi  Bi6  1  0.28768973  0.06573626  0.35342599  1.0
  Bi  Bi7  1  0.06573626  0.71231027  0.77804853  1.0
  Bi  Bi8  1  0.93426374  0.28768973  0.22195147  1.0

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