La4B2CI5
High-Entropy Materials HEAMP-ID: mp-672196 · Space group: C2/m (#12)
Basic Information
Formula
La4B2CI5
MP-ID
mp-672196
Elements
4
Sites
24
Density
5.0920
g/cm³
Volume
798.16
ų
Cell a
12.1087
Å
Cell b
12.1087
Å
Cell c
19.1856
Å
α Angle
54.76
°
β Angle
54.76
°
γ Angle
20.50
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
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 |
|---|---|---|---|
| 9.16 | 9.6520 | 5.5 | (1,1,0) |
| 9.55 | 9.2612 | 19.2 | (1,1,2) |
| 14.88 | 5.9522 | 7.9 | (2,2,2) |
| 18.38 | 4.8263 | 10.3 | (1,1,-2) |
| 18.97 | 4.6775 | 1.9 | (1,1,4) |
| 19.17 | 4.6306 | 3.1 | (2,2,4) |
| 21.12 | 4.2067 | 6.8 | (1,0,0) |
| 22.71 | 3.9147 | 1.2 | (1,0,2) |
| 22.89 | 3.8853 | 1.7 | (0,0,4) |
| 22.89 | 3.8848 | 2.3 | (3,3,2) |
| 23.37 | 3.8060 | 1.6 | (3,3,4) |
| 23.78 | 3.7411 | 1.7 | (1,1,-3) |
| 24.75 | 3.5969 | 8.1 | (3,3,1) |
| 24.86 | 3.5811 | 1.7 | (2,1,0) |
| 25.20 | 3.5342 | 7.6 | (2,1,3) |
| 25.33 | 3.5160 | 11.3 | (1,0,-2) |
| 27.73 | 3.2173 | 42.7 | (3,3,0) |
| 27.83 | 3.2056 | 100.0 | (2,1,4) |
| 27.99 | 3.1881 | 12.4 | (3,2,2) |
| 28.15 | 3.1695 | 4.8 | (3,2,3) |
| 29.00 | 3.0787 | 2.0 | (1,0,-3) |
| 29.39 | 3.0394 | 7.3 | (1,1,-4) |
| 30.02 | 2.9765 | 3.7 | (1,1,6) |
| 30.03 | 2.9761 | 6.7 | (4,4,4) |
Energy Properties
Formation Energy/atom
-1.31634
eV/atom
Energy/atom
-5.47916
eV/atom
Energy above Hull
0.0014
eV/atom
Uncorrected Energy
-5.3212
eV/atom
Volume/atom
33.26
ų
c/a Ratio
1.5845
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0847
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000110
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
I · 0.417
Element Family
Metalloid-Nonmetal
Solute Fraction
0.583
Interstitial Fraction
0.250
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2367
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.2818
J/mol·K
Ω Parameter
0.7614
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.761%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6901
smaller = more stable mixing
VEC
3.917
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.136
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8921
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-672196
Reference Citation
The crystal structure and related material properties of La4B2CI5 were obtained from the Materials Project database (MP-ID: mp-672196, 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_La4B2CI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.10867000
_cell_length_b 12.10867000
_cell_length_c 19.18562215
_cell_angle_alpha 54.75966717
_cell_angle_beta 54.75966717
_cell_angle_gamma 20.50441743
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4B2CI5
_chemical_formula_sum 'La8 B4 C2 I10'
_cell_volume 798.16389946
_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 0.51231100 0.51231100 0.12273100 1.0
La La1 1 0.12877500 0.12877500 0.89650200 1.0
La La2 1 0.84461900 0.84461900 0.60321800 1.0
La La3 1 0.87122500 0.87122500 0.10349800 1.0
La La4 1 0.48768900 0.48768900 0.87726900 1.0
La La5 1 0.15538100 0.15538100 0.39678200 1.0
La La6 1 0.49532500 0.49532500 0.59148300 1.0
La La7 1 0.50467500 0.50467500 0.40851700 1.0
B B8 1 0.00358500 0.00358500 0.04710500 1.0
B B9 1 0.31526300 0.68473700 0.00000000 1.0
B B10 1 0.68473700 0.31526300 0.00000000 1.0
B B11 1 0.99641500 0.99641500 0.95289500 1.0
C C12 1 0.03554300 0.03554300 0.47605000 1.0
C C13 1 0.96445700 0.96445700 0.52395000 1.0
I I14 1 0.01784100 0.01784100 0.25971500 1.0
I I15 1 0.66119500 0.66119500 0.74409000 1.0
I I16 1 0.33752800 0.33752800 0.48320400 1.0
I I17 1 0.98215900 0.98215900 0.74028500 1.0
I I18 1 0.66247200 0.66247200 0.51679600 1.0
I I19 1 0.67677300 0.67677300 0.25322500 1.0
I I20 1 0.68128800 0.68128800 0.97644400 1.0
I I21 1 0.32322700 0.32322700 0.74677500 1.0
I I22 1 0.33880500 0.33880500 0.25591000 1.0
I I23 1 0.31871200 0.31871200 0.02355600 1.0
