La3TiBi5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296763 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

La3TiBi5

MP-ID

mp-3296763

Elements

Sites

Density

9.2329

g/cm³

Volume

542.96

Å³

Cell a

9.7802

Cell b

9.7802

Cell c

6.5546

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

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
18.14	4.8901	1.2	(2,-1,-1,0)
20.98	4.2349	8.1	(2,0,-2,0)
22.69	3.9195	2.3	(2,-1,-1,1)
27.21	3.2773	11.8	(0,0,0,2)
27.87	3.2013	28.3	(3,-1,-2,0)
29.22	3.0565	16.7	(1,0,-1,2)
31.09	2.8766	100.0	(3,-1,-2,1)
31.69	2.8233	68.6	(3,0,-3,0)
32.90	2.7224	97.9	(2,-1,-1,2)
34.61	2.5918	1.4	(2,0,-2,2)
36.76	2.4450	1.0	(4,-2,-2,0)
38.32	2.3491	1.0	(4,-1,-3,0)
39.33	2.2909	1.9	(2,2,-4,1)
39.33	2.2909	3.8	(4,-2,-2,1)
40.81	2.2114	2.3	(3,1,-4,1)
40.81	2.2114	4.6	(4,-1,-3,1)
42.70	2.1175	3.6	(4,0,-4,0)
46.33	1.9597	10.7	(2,2,-4,2)
46.33	1.9597	21.3	(4,-2,-2,2)
46.75	1.9431	1.3	(5,-2,-3,0)
47.63	1.9093	4.6	(4,-1,-3,2)
48.89	1.8630	6.3	(3,2,-5,1)
48.89	1.8630	12.6	(5,-2,-3,1)
49.30	1.8483	13.7	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.91676

eV/atom

Energy/atom

-44.77048

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.7705

eV/atom

Volume/atom

30.16

Å³

c/a Ratio

0.6702

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 · 0.556

Element Family

PostTransition-Noble

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.2901

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.552%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4221

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.594

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.563

Family

Bi-rich Multi-Component

Matrix Element

Bi · 0.556

Related Tasks

Related computation task IDs (1)

aaahfowp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296763

Reference Citation

The crystal structure and related material properties of La3TiBi5 were obtained from the Materials Project database (MP-ID: mp-3296763, 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_La3TiBi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.78017661
_cell_length_b   9.78017655
_cell_length_c   6.55459740
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999683
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3TiBi5
_chemical_formula_sum   'La6 Ti2 Bi10'
_cell_volume   542.96277947
_cell_formula_units_Z   2
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
  La  La0  1  0.61857549  0.00000000  0.25000000  1.0
  La  La1  1  0.38142451  1.00000000  0.75000000  1.0
  La  La2  1  0.38142451  0.38142451  0.25000000  1.0
  La  La3  1  0.00000000  0.61857549  0.25000000  1.0
  La  La4  1  0.00000000  0.38142451  0.75000000  1.0
  La  La5  1  0.61857549  0.61857549  0.75000000  1.0
  Ti  Ti6  1  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti7  1  0.00000000  0.00000000  0.50000000  1.0
  Bi  Bi8  1  0.24875143  0.24875143  0.75000000  1.0
  Bi  Bi9  1  0.75124857  0.75124857  0.25000000  1.0
  Bi  Bi10  1  0.33333300  0.66666700  0.50000000  1.0
  Bi  Bi11  1  1.00000000  0.24875143  0.25000000  1.0
  Bi  Bi12  1  0.24875143  1.00000000  0.25000000  1.0
  Bi  Bi13  1  0.75124857  0.00000000  0.75000000  1.0
  Bi  Bi14  1  0.66666700  0.33333300  0.00000000  1.0
  Bi  Bi15  1  0.00000000  0.75124857  0.75000000  1.0
  Bi  Bi16  1  0.33333300  0.66666700  0.00000000  1.0
  Bi  Bi17  1  0.66666700  0.33333300  0.50000000  1.0

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