La5In3Br

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631961 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

La5In3Br

MP-ID

mp-631961

Elements

Sites

Density

6.4162

g/cm³

Volume

579.14

Å³

Cell a

9.8121

Cell b

9.8122

Cell c

6.9458

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
25.65	3.4729	42.9	(0,0,0,2)
27.75	3.2148	2.1	(0,1,-1,-2)
27.75	3.2148	2.1	(1,0,-1,-2)
27.75	3.2148	2.1	(1,-1,0,-2)
27.75	3.2148	2.1	(1,-1,0,2)
27.75	3.2148	2.1	(0,1,-1,2)
27.75	3.2148	2.1	(1,0,-1,2)
27.78	3.2118	12.5	(1,2,-3,0)
27.78	3.2118	12.5	(2,1,-3,0)
27.78	3.2118	12.5	(3,-1,-2,0)
30.67	2.9153	23.9	(1,2,-3,-1)
30.67	2.9152	23.9	(1,-3,2,1)
30.67	2.9152	23.9	(2,1,-3,-1)
30.67	2.9152	23.9	(2,-3,1,1)
30.67	2.9152	23.9	(1,-3,2,-1)
30.67	2.9152	23.9	(3,-1,-2,-1)
30.67	2.9152	23.9	(2,-3,1,-1)
30.67	2.9152	23.9	(1,2,-3,1)
30.67	2.9152	23.9	(3,-2,-1,-1)
30.67	2.9152	23.9	(2,1,-3,1)
30.67	2.9152	23.9	(3,-2,-1,1)
30.67	2.9152	23.9	(3,-1,-2,1)
31.56	2.8346	70.2	(1,1,-2,-2)
31.56	2.8346	70.2	(1,-2,1,2)

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Energy Properties

Formation Energy/atom

-0.72704

eV/atom

Energy/atom

-4.57087

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.3691

eV/atom

Volume/atom

32.17

Å³

c/a Ratio

0.7079

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

2.1532

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003720

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

0.3554

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.315%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5922

smaller = more stable mixing

VEC

3.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.313

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 (5)

aaadnout aaadurbt aaaetukr aaafblmt aaagabxj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631961

Reference Citation

The crystal structure and related material properties of La5In3Br were obtained from the Materials Project database (MP-ID: mp-631961, 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_La5In3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.81208485
_cell_length_b   9.81220824
_cell_length_c   6.94584090
_cell_angle_alpha   90.00058756
_cell_angle_beta   90.00063898
_cell_angle_gamma   119.99959527
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La5In3Br
_chemical_formula_sum   'La10 In6 Br2'
_cell_volume   579.14229869
_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  0.73339014  0.73335972  0.24995471  1.0
  La  La1  1  -0.00001828  0.73334994  0.75001180  1.0
  La  La2  1  0.73337572  0.00001834  0.75001262  1.0
  La  La3  1  0.33330460  0.66667482  0.49994267  1.0
  La  La4  1  0.26663314  0.26663486  0.75000855  1.0
  La  La5  1  0.00001853  0.26663852  0.24999138  1.0
  La  La6  1  0.66669105  0.33334077  0.49993544  1.0
  La  La7  1  0.26661504  0.99998373  0.24999055  1.0
  La  La8  1  0.33330353  0.66667381  0.00006101  1.0
  La  La9  1  0.66669035  0.33334070  0.00007038  1.0
  In  In10  1  0.38943289  0.99993580  0.75000922  1.0
  In  In11  1  0.00005747  0.61055012  0.25000156  1.0
  In  In12  1  0.61048239  0.99994856  0.25000614  1.0
  In  In13  1  0.00006366  0.38953119  0.75000273  1.0
  In  In14  1  0.38946067  0.38950549  0.25000176  1.0
  In  In15  1  0.61047935  0.61053005  0.74999687  1.0
  Br  Br16  1  0.00000656  0.99998876  0.49998710  1.0
  Br  Br17  1  0.00001520  0.99999783  0.00001650  1.0

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