La4CBr6N
Alexandria ALEXAlex-ID: agm021998217 · Space group: P4_2/mnm (#136)
Basic Information
Formula
La4CBr6N
Alex-ID
agm021998217
Elements
4
Sites
48
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
1,743.10
ų
Cell a
9.5659
Å
Cell b
13.4658
Å
Cell c
13.5321
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La4CBr6N
La
16.00 · 33.3%
C
4.00 · 8.3%
Br
24.00 · 50.0%
N
4.00 · 8.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.7954
eV/atom
Corrected total energy
-273.8702
eV
Raw total energy
-273.8703
eV
Electronic Structure
Indirect band gap
1.2553
eV
Direct band gap
1.2906
eV
DOS at Fermi level
-0.0250
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
ABC4D6_19_spg136
Decomposition
La4CBr6N
Computed at
2024-12-06 13:12:00
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: agm021998217).
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 agm021998217
data_agm021998217
_cell_length_a 9.56588
_cell_length_b 13.46582
_cell_length_c 13.53210
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1743.10189
_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 0.00000 0.09697 0.90299 1.00000
La2 La 0.00000 0.90303 0.09701 1.00000
La3 La 0.50000 0.59697 0.59701 1.00000
La4 La 0.50000 0.40303 0.40299 1.00000
La5 La 0.00000 0.33989 0.34072 1.00000
La6 La 0.00000 0.66011 0.65928 1.00000
La7 La 0.50000 0.16011 0.84072 1.00000
La8 La 0.50000 0.83989 0.15928 1.00000
La9 La 0.69571 0.09478 0.09420 1.00000
La10 La 0.30429 0.90522 0.90580 1.00000
La11 La 0.69571 0.90522 0.90580 1.00000
La12 La 0.19571 0.40522 0.59420 1.00000
La13 La 0.80429 0.40522 0.59420 1.00000
La14 La 0.30429 0.09478 0.09420 1.00000
La15 La 0.80429 0.59478 0.40580 1.00000
La16 La 0.19571 0.59478 0.40580 1.00000
C1 C 0.00000 0.46247 0.46268 1.00000
C2 C 0.00000 0.53753 0.53732 1.00000
C3 C 0.50000 0.03753 0.96268 1.00000
C4 C 0.50000 0.96247 0.03732 1.00000
Br1 Br 0.00000 0.27685 0.72330 1.00000
Br2 Br 0.00000 0.72315 0.27670 1.00000
Br3 Br 0.50000 0.77685 0.77670 1.00000
Br4 Br 0.50000 0.22315 0.22330 1.00000
Br5 Br 0.00000 0.16802 0.16825 1.00000
Br6 Br 0.00000 0.83198 0.83175 1.00000
Br7 Br 0.50000 0.33198 0.66825 1.00000
Br8 Br 0.50000 0.66802 0.33175 1.00000
Br9 Br 0.75137 0.44552 0.24197 1.00000
Br10 Br 0.24863 0.55448 0.75803 1.00000
Br11 Br 0.75137 0.55448 0.75803 1.00000
Br12 Br 0.25076 0.25924 0.94555 1.00000
Br13 Br 0.74863 0.05448 0.74197 1.00000
Br14 Br 0.24863 0.44552 0.24197 1.00000
Br15 Br 0.74924 0.74076 0.05445 1.00000
Br16 Br 0.25137 0.94552 0.25803 1.00000
Br17 Br 0.25076 0.74076 0.05445 1.00000
Br18 Br 0.74863 0.94552 0.25803 1.00000
Br19 Br 0.74924 0.25924 0.94555 1.00000
Br20 Br 0.25137 0.05448 0.74197 1.00000
Br21 Br 0.24924 0.24076 0.44555 1.00000
Br22 Br 0.75076 0.75924 0.55445 1.00000
Br23 Br 0.24924 0.75924 0.55445 1.00000
Br24 Br 0.75076 0.24076 0.44555 1.00000
N1 N 0.65188 0.50000 0.50000 1.00000
N2 N 0.34812 0.50000 0.50000 1.00000
N3 N 0.15188 0.00000 0.00000 1.00000
N4 N 0.84812 0.00000 0.00000 1.00000
