La3Ge3Br2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672231 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

La3Ge3Br2

MP-ID

mp-672231

Elements

Sites

Density

5.9725

g/cm³

Volume

441.76

Å³

Cell a

4.3535

Cell b

9.6318

Cell c

10.9256

α Angle

97.90

β Angle

89.99

γ Angle

103.09

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
9.52	9.2876	28.2	(0,1,0)
11.65	7.5960	13.3	(0,1,-1)
13.41	6.6011	15.2	(0,1,1)
16.39	5.4082	2.6	(0,0,2)
17.78	4.9897	1.5	(0,1,-2)
20.13	4.4108	3.2	(0,1,2)
20.96	4.2391	10.0	(1,-1,0)
20.96	4.2382	9.9	(1,0,0)
21.87	4.0643	13.0	(0,2,1)
22.28	3.9909	2.9	(1,-1,1)
22.28	3.9898	2.9	(1,0,-1)
23.42	3.7980	38.8	(0,2,-2)
24.69	3.6054	51.3	(0,0,3)
25.00	3.5621	23.6	(1,-2,0)
25.01	3.5605	23.5	(1,1,0)
25.69	3.4681	15.0	(1,-2,1)
25.70	3.4665	15.3	(1,1,-1)
26.29	3.3899	3.7	(1,-1,2)
26.30	3.3891	3.7	(1,0,-2)
26.98	3.3045	12.3	(1,-2,-1)
26.99	3.3034	12.5	(1,1,1)
27.14	3.2852	4.2	(1,-1,-2)
27.14	3.2851	4.1	(1,0,2)
27.78	3.2117	1.2	(0,1,3)

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Energy Properties

Formation Energy/atom

-1.38521

eV/atom

Energy/atom

-5.37908

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1015

eV/atom

Volume/atom

27.61

Å³

c/a Ratio

2.5096

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.375

Element Family

Lanthanide

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9974

J/mol·K

Ω Parameter

0.3872

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.224%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7248

smaller = more stable mixing

VEC

3.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.496

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9851

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.418

Family

La-rich Multi-Component

Matrix Element

La · 0.375

Related Tasks

Related computation task IDs (5)

aaadpenk aaadrmaq aaaelnte aaaetmin aaafwunj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672231

Reference Citation

The crystal structure and related material properties of La3Ge3Br2 were obtained from the Materials Project database (MP-ID: mp-672231, 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_La3Ge3Br2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35351310
_cell_length_b   9.63175552
_cell_length_c   10.92561942
_cell_angle_alpha   97.90149532
_cell_angle_beta   89.99018561
_cell_angle_gamma   103.09004741
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Ge3Br2
_chemical_formula_sum   'La6 Ge6 Br4'
_cell_volume   441.76411709
_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  0.46870329  0.93790075  0.16899050  1.0
  La  La1  1  0.67736049  0.35318893  0.14697585  1.0
  La  La2  1  0.32264195  0.64683063  0.85300669  1.0
  La  La3  1  0.53133220  0.06204831  0.83095203  1.0
  La  La4  1  0.61204773  0.22389259  0.48893347  1.0
  La  La5  1  0.38796450  0.77605795  0.51116203  1.0
  Ge  Ge6  1  0.93244713  0.86561059  0.95463727  1.0
  Ge  Ge7  1  0.97693432  0.95439091  0.38395116  1.0
  Ge  Ge8  1  0.09255636  0.18451134  0.28071887  1.0
  Ge  Ge9  1  0.02304663  0.04562243  0.61607248  1.0
  Ge  Ge10  1  0.90744140  0.81550791  0.71928447  1.0
  Ge  Ge11  1  0.06755455  0.13440099  0.04533749  1.0
  Br  Br12  1  0.22438211  0.44962467  0.60915405  1.0
  Br  Br13  1  0.30011579  0.59818884  0.12948589  1.0
  Br  Br14  1  0.77559148  0.55040652  0.39084017  1.0
  Br  Br15  1  0.69988207  0.40181964  0.87049759  1.0

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