La9B3C6Br5
High-Entropy Materials HEAMP-ID: mp-624186 · Space group: Pmmn (#59)
Basic Information
Formula
La9B3C6Br5
MP-ID
mp-624186
Elements
4
Sites
46
Density
5.6320
g/cm³
Volume
1,034.39
ų
Cell a
3.8893
Å
Cell b
7.9815
Å
Cell c
33.3219
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmn
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.09 | 7.9815 | 11.4 | (0,1,0) |
| 11.40 | 7.7620 | 3.4 | (0,1,1) |
| 12.30 | 7.1982 | 1.4 | (0,1,2) |
| 13.66 | 6.4816 | 2.1 | (0,1,3) |
| 15.96 | 5.5537 | 1.5 | (0,0,6) |
| 17.34 | 5.1156 | 4.2 | (0,1,5) |
| 21.33 | 4.1652 | 18.5 | (0,0,8) |
| 21.74 | 4.0884 | 2.2 | (0,1,7) |
| 22.44 | 3.9624 | 2.4 | (0,2,1) |
| 22.92 | 3.8810 | 8.1 | (0,2,2) |
| 23.69 | 3.7557 | 3.5 | (0,2,3) |
| 24.10 | 3.6927 | 17.1 | (0,1,8) |
| 24.25 | 3.6708 | 80.5 | (1,0,3) |
| 25.48 | 3.4963 | 6.5 | (1,1,0) |
| 25.62 | 3.4772 | 2.1 | (1,1,1) |
| 26.02 | 3.4238 | 1.5 | (0,2,5) |
| 26.04 | 3.4218 | 14.4 | (1,1,2) |
| 26.54 | 3.3591 | 5.7 | (1,0,5) |
| 26.54 | 3.3587 | 4.3 | (0,1,9) |
| 27.52 | 3.2408 | 17.3 | (0,2,6) |
| 27.67 | 3.2239 | 2.6 | (1,1,4) |
| 28.84 | 3.0961 | 5.1 | (1,1,5) |
| 29.04 | 3.0750 | 100.0 | (0,1,10) |
| 29.20 | 3.0582 | 66.2 | (0,2,7) |
Energy Properties
Formation Energy/atom
-1.05070
eV/atom
Energy/atom
-6.61735
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.5013
eV/atom
Volume/atom
22.49
ų
c/a Ratio
8.5676
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2153
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000210
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.391
Element Family
Lanthanide
Solute Fraction
0.609
Interstitial Fraction
0.391
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3151
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.9339
J/mol·K
Ω Parameter
0.4379
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.549%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7723
smaller = more stable mixing
VEC
3.696
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-45.653
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9487
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-624186
Reference Citation
The crystal structure and related material properties of La9B3C6Br5 were obtained from the Materials Project database (MP-ID: mp-624186, 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_La9B3C6Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88929600
_cell_length_b 7.98151100
_cell_length_c 33.32192100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La9B3C6Br5
_chemical_formula_sum 'La18 B6 C12 Br10'
_cell_volume 1034.39435999
_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 0.00000000 0.80474200 0.74079100 1.0
La La1 1 0.00000000 0.65028900 0.61694800 1.0
La La2 1 0.00000000 0.08474900 0.65440300 1.0
La La3 1 0.50000000 0.95002100 0.44450000 1.0
La La4 1 0.00000000 0.45129100 0.00000000 1.0
La La5 1 0.50000000 0.34971100 0.88305200 1.0
La La6 1 0.50000000 0.19525800 0.75920900 1.0
La La7 1 0.50000000 0.91525100 0.84559700 1.0
La La8 1 0.50000000 0.34971100 0.11694800 1.0
La La9 1 0.50000000 0.91525100 0.15440300 1.0
La La10 1 0.00000000 0.04997900 0.94450000 1.0
La La11 1 0.00000000 0.04997900 0.05550000 1.0
La La12 1 0.50000000 0.19525800 0.24079100 1.0
La La13 1 0.50000000 0.95002100 0.55550000 1.0
La La14 1 0.00000000 0.08474900 0.34559700 1.0
La La15 1 0.00000000 0.65028900 0.38305200 1.0
La La16 1 0.00000000 0.80474200 0.25920900 1.0
La La17 1 0.50000000 0.54870900 0.50000000 1.0
B B18 1 0.50000000 0.86299500 0.67014300 1.0
B B19 1 0.00000000 0.13700500 0.17014300 1.0
B B20 1 0.50000000 0.22681300 0.00000000 1.0
B B21 1 0.00000000 0.13700500 0.82985700 1.0
B B22 1 0.50000000 0.86299500 0.32985700 1.0
B B23 1 0.00000000 0.77318700 0.50000000 1.0
C C24 1 0.00000000 0.72807400 0.54341300 1.0
C C25 1 0.00000000 0.02707100 0.79356500 1.0
C C26 1 0.50000000 0.86489800 0.62541300 1.0
C C27 1 0.50000000 0.97292900 0.29356500 1.0
C C28 1 0.00000000 0.13510200 0.12541300 1.0
C C29 1 0.50000000 0.27192600 0.04341300 1.0
C C30 1 0.00000000 0.13510200 0.87458700 1.0
C C31 1 0.50000000 0.97292900 0.70643500 1.0
C C32 1 0.50000000 0.27192600 0.95658700 1.0
C C33 1 0.00000000 0.02707100 0.20643500 1.0
C C34 1 0.00000000 0.72807400 0.45658700 1.0
C C35 1 0.50000000 0.86489800 0.37458700 1.0
Br Br36 1 0.50000000 0.57426800 0.20197200 1.0
Br Br37 1 0.50000000 0.32676300 0.59797900 1.0
Br Br38 1 0.00000000 0.21439200 0.50000000 1.0
Br Br39 1 0.00000000 0.42573200 0.29802800 1.0
Br Br40 1 0.00000000 0.42573200 0.70197200 1.0
Br Br41 1 0.00000000 0.67323700 0.09797900 1.0
Br Br42 1 0.50000000 0.78560800 0.00000000 1.0
Br Br43 1 0.00000000 0.67323700 0.90202100 1.0
Br Br44 1 0.50000000 0.57426800 0.79802800 1.0
Br Br45 1 0.50000000 0.32676300 0.40202100 1.0
