La5Bi3Cl

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294221 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

La5Bi3Cl

MP-ID

mp-3294221

Elements

Sites

Density

8.0021

g/cm³

Volume

563.15

Å³

Cell a

9.7611

Cell b

9.7611

Cell c

6.8249

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
10.46	8.4534	10.8	(1,0,-1,0)
18.18	4.8806	6.9	(2,-1,-1,0)
22.39	3.9699	14.8	(2,-1,-1,1)
26.11	3.4125	29.3	(0,0,0,2)
27.92	3.1951	13.6	(3,-1,-2,0)
28.20	3.1644	3.2	(1,0,-1,2)
30.90	2.8937	100.0	(3,-1,-2,1)
31.76	2.8178	100.0	(3,0,-3,0)
32.00	2.7967	39.2	(2,-1,-1,2)
32.00	2.7967	78.3	(1,1,-2,2)
33.76	2.6551	8.9	(2,0,-2,2)
38.39	2.3445	4.4	(4,-1,-3,0)
39.21	2.2978	7.4	(4,-2,-2,1)
40.69	2.2174	35.2	(4,-1,-3,1)
41.56	2.1728	13.4	(3,0,-3,2)
43.91	2.0620	2.9	(2,-1,-1,3)
45.71	1.9850	28.0	(4,-2,-2,2)
48.82	1.8655	14.5	(5,-2,-3,1)
49.16	1.8532	27.9	(3,-1,-2,3)
49.41	1.8447	1.7	(5,-1,-4,0)
50.82	1.7967	4.6	(4,0,-4,2)
53.72	1.7062	14.3	(0,0,0,4)
54.26	1.6907	5.1	(5,0,-5,0)
54.42	1.6861	2.3	(5,-2,-3,2)

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Energy Properties

Formation Energy/atom

-1.33875

eV/atom

Energy/atom

-38.04799

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.0480

eV/atom

Volume/atom

31.29

Å³

c/a Ratio

0.6992

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.2139

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.556

Element Family

Lanthanide

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

0.2767

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.529%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6832

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.305

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.543

Family

La-rich Multi-Component

Matrix Element

La · 0.556

Related Tasks

Related computation task IDs (1)

aaahflcv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294221

Reference Citation

The crystal structure and related material properties of La5Bi3Cl were obtained from the Materials Project database (MP-ID: mp-3294221, 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_La5Bi3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.76110597
_cell_length_b   9.76110527
_cell_length_c   6.82494370
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000237
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La5Bi3Cl
_chemical_formula_sum   'La10 Bi6 Cl2'
_cell_volume   563.15470736
_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  0.26726507  0.00000000  0.25000000  1.0
  La  La1  1  0.73273493  0.00000000  0.75000000  1.0
  La  La2  1  1.00000000  0.26726507  0.25000000  1.0
  La  La3  1  0.00000000  0.73273493  0.75000000  1.0
  La  La4  1  0.73273493  0.73273493  0.25000000  1.0
  La  La5  1  0.26726507  0.26726507  0.75000000  1.0
  La  La6  1  0.33333300  0.66666700  0.00000000  1.0
  La  La7  1  0.66666700  0.33333300  0.00000000  1.0
  La  La8  1  0.66666700  0.33333300  0.50000000  1.0
  La  La9  1  0.33333300  0.66666700  0.50000000  1.0
  Bi  Bi10  1  0.61596028  0.00000000  0.25000000  1.0
  Bi  Bi11  1  0.38403972  0.00000000  0.75000000  1.0
  Bi  Bi12  1  1.00000000  0.61596028  0.25000000  1.0
  Bi  Bi13  1  0.00000000  0.38403972  0.75000000  1.0
  Bi  Bi14  1  0.38403972  0.38403972  0.25000000  1.0
  Bi  Bi15  1  0.61596028  0.61596028  0.75000000  1.0
  Cl  Cl16  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl17  1  0.00000000  0.00000000  0.50000000  1.0

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