La3SBr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294993 · Space group: I4_132 (#214)

Materials Project API

Basic Information

Formula

La3SBr3

MP-ID

mp-3294993

Elements

Sites

Density

5.3801

g/cm³

Volume

850.00

Å³

Cell a

10.3359

Cell b

10.3359

Cell c

10.3359

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

I4_132

Point Group

432

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.6802

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
10.48	8.4392	14.2	(1,0,-1)
10.48	8.4392	2.8	(1,0,0)
18.21	4.8724	9.4	(2,0,-1)
23.57	3.7741	1.7	(2,1,-1)
25.86	3.4453	6.1	(3,-1,-1)
27.97	3.1897	16.4	(1,0,-3)
27.97	3.1897	16.4	(2,1,0)
29.95	2.9837	100.0	(2,2,-2)
31.81	2.8131	2.0	(3,1,-2)
35.27	2.5445	18.7	(4,-1,-1)
38.46	2.3406	3.0	(4,0,-3)
42.86	2.1098	57.9	(4,0,-4)
42.86	2.1098	11.6	(4,0,0)
46.93	1.9361	2.0	(5,0,-3)
49.49	1.8416	2.4	(5,0,-4)
50.74	1.7993	2.2	(5,1,-3)
51.97	1.7597	3.3	(2,-1,-5)
53.17	1.7227	23.0	(6,-2,-2)
54.36	1.6878	1.9	(6,-1,-2)
56.68	1.6241	7.3	(3,-2,-5)
56.68	1.6241	7.5	(5,2,-4)
61.14	1.5157	5.1	(3,-1,-6)
61.14	1.5157	7.2	(6,-3,-4)
62.23	1.4919	10.0	(4,4,-4)

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Energy Properties

Formation Energy/atom

-2.07912

eV/atom

Energy/atom

-21.65698

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6570

eV/atom

Volume/atom

30.36

Å³

c/a Ratio

1.0000

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

La · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.2030

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.961%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8823

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.996

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.415

Family

La-rich Multi-Component

Matrix Element

La · 0.429

Related Tasks

Related computation task IDs (1)

aaahfmgn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294993

Reference Citation

The crystal structure and related material properties of La3SBr3 were obtained from the Materials Project database (MP-ID: mp-3294993, 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_La3SBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.33588167
_cell_length_b   10.33588232
_cell_length_c   10.33588232
_cell_angle_alpha   109.47122062
_cell_angle_beta   109.47122189
_cell_angle_gamma   109.47122087
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3SBr3
_chemical_formula_sum   'La12 S4 Br12'
_cell_volume   850.00355484
_cell_formula_units_Z   4
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  0.26342245  0.75000000  0.23657755  1.0
  La  La1  1  0.48657755  0.75000000  0.01342245  1.0
  La  La2  1  0.23657755  0.47315410  0.48657755  1.0
  La  La3  1  0.01342245  0.02684590  0.26342245  1.0
  La  La4  1  0.23657755  0.26342245  0.75000000  1.0
  La  La5  1  0.01342245  0.48657755  0.75000000  1.0
  La  La6  1  0.48657755  0.23657755  0.47315410  1.0
  La  La7  1  0.26342245  0.01342245  0.02684590  1.0
  La  La8  1  0.75000000  0.23657755  0.26342245  1.0
  La  La9  1  0.75000000  0.01342245  0.48657755  1.0
  La  La10  1  0.47315410  0.48657755  0.23657755  1.0
  La  La11  1  0.02684590  0.26342245  0.01342245  1.0
  S  S12  1  0.50000000  0.00000000  0.25000000  1.0
  S  S13  1  0.25000000  0.50000000  0.00000000  1.0
  S  S14  1  0.00000000  0.25000000  0.50000000  1.0
  S  S15  1  0.25000000  0.25000000  0.25000000  1.0
  Br  Br16  1  0.25000000  0.99043105  0.50956895  1.0
  Br  Br17  1  0.51913689  0.50956895  0.75956895  1.0
  Br  Br18  1  0.25000000  0.75956895  0.74043105  1.0
  Br  Br19  1  0.98086311  0.74043105  0.99043105  1.0
  Br  Br20  1  0.99043105  0.50956895  0.25000000  1.0
  Br  Br21  1  0.74043105  0.99043105  0.98086311  1.0
  Br  Br22  1  0.75956895  0.74043105  0.25000000  1.0
  Br  Br23  1  0.50956895  0.75956895  0.51913689  1.0
  Br  Br24  1  0.50956895  0.25000000  0.99043105  1.0
  Br  Br25  1  0.75956895  0.51913689  0.50956895  1.0
  Br  Br26  1  0.74043105  0.25000000  0.75956895  1.0
  Br  Br27  1  0.99043105  0.98086311  0.74043105  1.0

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