La9B3C6I5
Alexandria ALEXAlex-ID: agm005249863 · Space group: Pmmn (#59)
Basic Information
Formula
La9B3C6I5
Alex-ID
agm005249863
Elements
4
Sites
46
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
1,115.98
ų
Cell a
3.9687
Å
Cell b
8.3063
Å
Cell c
33.8528
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La9B3C6I5
La
18.00 · 39.1%
B
6.00 · 13.0%
C
12.00 · 26.1%
I
10.00 · 21.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.7861
eV/atom
Corrected total energy
-291.1067
eV
Raw total energy
-291.1067
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
12.8294
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B5C6D9_0_spg59
Decomposition
La9B3C6I5
Computed at
2022-12-14 21:42:10.991722
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005249863).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005249863
data_agm005249863
_cell_length_a 3.96874
_cell_length_b 8.30632
_cell_length_c 33.85280
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1115.97955
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La1 La 0.50000 0.92106 0.84517 1.00000
La2 La 0.50000 0.18371 0.75916 1.00000
La3 La 0.00000 0.81629 0.74084 1.00000
La4 La 0.00000 0.42761 0.00000 1.00000
La5 La 0.00000 0.07894 0.34517 1.00000
La6 La 0.00000 0.66700 0.61508 1.00000
La7 La 0.50000 0.95025 0.44416 1.00000
La8 La 0.00000 0.04975 0.05584 1.00000
La9 La 0.50000 0.33300 0.88492 1.00000
La10 La 0.50000 0.95025 0.55584 1.00000
La11 La 0.00000 0.04975 0.94416 1.00000
La12 La 0.00000 0.66700 0.38492 1.00000
La13 La 0.00000 0.07894 0.65483 1.00000
La14 La 0.00000 0.81629 0.25916 1.00000
La15 La 0.50000 0.57239 0.50000 1.00000
La16 La 0.50000 0.33300 0.11508 1.00000
La17 La 0.50000 0.18371 0.24084 1.00000
La18 La 0.50000 0.92106 0.15483 1.00000
B1 B 0.00000 0.78416 0.50000 1.00000
B2 B 0.50000 0.87204 0.66976 1.00000
B3 B 0.50000 0.21584 0.00000 1.00000
B4 B 0.00000 0.12796 0.16976 1.00000
B5 B 0.00000 0.12796 0.83024 1.00000
B6 B 0.50000 0.87204 0.33024 1.00000
C1 C 0.50000 0.87008 0.37414 1.00000
C2 C 0.50000 0.97125 0.70638 1.00000
C3 C 0.00000 0.02875 0.20638 1.00000
C4 C 0.50000 0.25870 0.04279 1.00000
C5 C 0.00000 0.74130 0.54279 1.00000
C6 C 0.00000 0.02875 0.79362 1.00000
C7 C 0.50000 0.25870 0.95721 1.00000
C8 C 0.50000 0.97125 0.29362 1.00000
C9 C 0.00000 0.12992 0.87414 1.00000
C10 C 0.50000 0.87008 0.62586 1.00000
C11 C 0.00000 0.12992 0.12586 1.00000
C12 C 0.00000 0.74130 0.45721 1.00000
I1 I 0.00000 0.42905 0.70152 1.00000
I2 I 0.50000 0.33337 0.40262 1.00000
I3 I 0.00000 0.66663 0.90262 1.00000
I4 I 0.00000 0.66663 0.09738 1.00000
I5 I 0.50000 0.57095 0.20152 1.00000
I6 I 0.00000 0.21414 0.50000 1.00000
I7 I 0.50000 0.33337 0.59738 1.00000
I8 I 0.50000 0.78586 0.00000 1.00000
I9 I 0.00000 0.42905 0.29848 1.00000
I10 I 0.50000 0.57095 0.79848 1.00000
