LaCeBi2(SI)4
Alexandria ALEXAlex-ID: agm010343495 · Space group: P2_1/c (#14)
Basic Information
Formula
LaCeBi2(SI)4
Alex-ID
agm010343495
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,546.57
ų
Cell a
9.4471
Å
Cell b
9.3688
Å
Cell c
18.1474
Å
α angle
74.34
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LaCeBi2(SI)4
La
4.00 · 8.3%
Ce
4.00 · 8.3%
Bi
8.00 · 16.7%
S
16.00 · 33.3%
I
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0787
eV/atom
Formation energy
-1.2963
eV/atom
Corrected total energy
-227.5543
eV
Raw total energy
-216.9390
eV
Electronic Structure
Indirect band gap
0.0076
eV
Direct band gap
0.0081
eV
DOS at Fermi level
31.2845
Total magnetisation
4.0011
μB
Additional Information
Prototype ID
ABC2D4E4_0_spg14
Decomposition
BiSI Ce3S5 BiI3 La2CeS5 Bi
Computed at
2024-08-05 07:03:57.871096
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: agm010343495).
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 agm010343495
data_agm010343495
_cell_length_a 9.44709
_cell_length_b 9.36885
_cell_length_c 18.14736
_cell_angle_alpha 74.33924
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1546.56627
_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 0.38186 0.37130 0.73651 1.00000
La2 La 0.88186 0.62870 0.76349 1.00000
La3 La 0.61814 0.62870 0.26349 1.00000
La4 La 0.11814 0.37130 0.23651 1.00000
Ce1 Ce 0.37688 0.90414 0.73271 1.00000
Ce2 Ce 0.87688 0.09586 0.76729 1.00000
Ce3 Ce 0.62312 0.09586 0.26729 1.00000
Ce4 Ce 0.12312 0.90414 0.23271 1.00000
Bi1 Bi 0.55900 0.23469 0.55074 1.00000
Bi2 Bi 0.05900 0.76531 0.94926 1.00000
Bi3 Bi 0.44100 0.76531 0.44926 1.00000
Bi4 Bi 0.94100 0.23469 0.05074 1.00000
Bi5 Bi 0.66034 0.77262 0.93716 1.00000
Bi6 Bi 0.16034 0.22738 0.56284 1.00000
Bi7 Bi 0.33966 0.22738 0.06284 1.00000
Bi8 Bi 0.83966 0.77262 0.43716 1.00000
S1 S 0.68041 0.84359 0.79164 1.00000
S2 S 0.18041 0.15641 0.70836 1.00000
S3 S 0.31959 0.15641 0.20836 1.00000
S4 S 0.81959 0.84359 0.29164 1.00000
S5 S 0.86277 0.57471 0.93607 1.00000
S6 S 0.36277 0.42529 0.56393 1.00000
S7 S 0.13723 0.42529 0.06393 1.00000
S8 S 0.63723 0.57471 0.43607 1.00000
S9 S 0.86264 0.97241 0.93600 1.00000
S10 S 0.36264 0.02759 0.56400 1.00000
S11 S 0.13736 0.02759 0.06400 1.00000
S12 S 0.63736 0.97241 0.43600 1.00000
S13 S 0.57316 0.16128 0.69826 1.00000
S14 S 0.07316 0.83872 0.80174 1.00000
S15 S 0.42684 0.83872 0.30174 1.00000
S16 S 0.92684 0.16128 0.19826 1.00000
I1 I 0.38505 0.58818 0.87743 1.00000
I2 I 0.88505 0.41182 0.62257 1.00000
I3 I 0.61495 0.41182 0.12257 1.00000
I4 I 0.11495 0.58818 0.37743 1.00000
I5 I 0.08077 0.32976 0.84862 1.00000
I6 I 0.58077 0.67024 0.65138 1.00000
I7 I 0.91923 0.67024 0.15138 1.00000
I8 I 0.41923 0.32976 0.34862 1.00000
I9 I 0.38563 0.02091 0.89027 1.00000
I10 I 0.88563 0.97909 0.60973 1.00000
I11 I 0.61437 0.97909 0.10973 1.00000
I12 I 0.11437 0.02091 0.39027 1.00000
I13 I 0.18143 0.66778 0.65983 1.00000
I14 I 0.68143 0.33222 0.84017 1.00000
I15 I 0.81857 0.33222 0.34017 1.00000
I16 I 0.31857 0.66778 0.15983 1.00000
