Ca4La3Br16
Alexandria ALEXAlex-ID: agm008186753 · Space group: R-3 (#148)
Basic Information
Formula
Ca4La3Br16
Alex-ID
agm008186753
Elements
3
Sites
46
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,512.21
ų
Cell a
11.9189
Å
Cell b
11.9189
Å
Cell c
11.9189
Å
α angle
73.20
°
β angle
73.20
°
γ angle
73.20
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca4La3Br16
Ca
8.00 · 17.4%
La
6.00 · 13.0%
Br
32.00 · 69.6%
Energy & Stability
Energy above hull
0.1066
eV/atom
Formation energy
-1.8934
eV/atom
Corrected total energy
-186.2084
eV
Raw total energy
-186.2084
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.9021
Total magnetisation
2.5192
μB
Additional Information
Prototype ID
A3B4C16_0_spg148
Decomposition
La2Br5 LaBr3 CaBr2
Computed at
2024-07-01 16:50:46.385609
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: agm008186753).
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 agm008186753
data_agm008186753
_cell_length_a 11.91885
_cell_length_b 11.91885
_cell_length_c 11.91885
_cell_angle_alpha 73.19946
_cell_angle_beta 73.19946
_cell_angle_gamma 73.19946
_cell_volume 1512.21146
_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
Ca1 Ca 0.76130 0.76130 0.76130 1.00000
Ca2 Ca 0.23870 0.23870 0.23870 1.00000
Ca3 Ca 0.75262 0.84092 0.15092 1.00000
Ca4 Ca 0.15092 0.75262 0.84092 1.00000
Ca5 Ca 0.84092 0.15092 0.75262 1.00000
Ca6 Ca 0.24738 0.15908 0.84908 1.00000
Ca7 Ca 0.84908 0.24738 0.15908 1.00000
Ca8 Ca 0.15908 0.84908 0.24738 1.00000
La1 La 0.51069 0.38413 0.86332 1.00000
La2 La 0.86332 0.51069 0.38413 1.00000
La3 La 0.38413 0.86332 0.51069 1.00000
La4 La 0.48931 0.61587 0.13668 1.00000
La5 La 0.13668 0.48931 0.61587 1.00000
La6 La 0.61587 0.13668 0.48931 1.00000
Br1 Br 0.71462 0.21464 0.98458 1.00000
Br2 Br 0.98458 0.71462 0.21464 1.00000
Br3 Br 0.21464 0.98458 0.71462 1.00000
Br4 Br 0.28538 0.78536 0.01542 1.00000
Br5 Br 0.01542 0.28538 0.78536 1.00000
Br6 Br 0.78536 0.01542 0.28538 1.00000
Br7 Br 0.92366 0.92366 0.92366 1.00000
Br8 Br 0.07634 0.07634 0.07634 1.00000
Br9 Br 0.38363 0.15273 0.02692 1.00000
Br10 Br 0.02692 0.38363 0.15273 1.00000
Br11 Br 0.15273 0.02692 0.38363 1.00000
Br12 Br 0.61637 0.84727 0.97308 1.00000
Br13 Br 0.97308 0.61637 0.84727 1.00000
Br14 Br 0.84727 0.97308 0.61637 1.00000
Br15 Br 0.58879 0.16973 0.74555 1.00000
Br16 Br 0.74555 0.58879 0.16973 1.00000
Br17 Br 0.16973 0.74555 0.58879 1.00000
Br18 Br 0.41121 0.83027 0.25445 1.00000
Br19 Br 0.25445 0.41121 0.83027 1.00000
Br20 Br 0.83027 0.25445 0.41121 1.00000
Br21 Br 0.64889 0.54995 0.90745 1.00000
Br22 Br 0.90745 0.64889 0.54995 1.00000
Br23 Br 0.54995 0.90745 0.64889 1.00000
Br24 Br 0.35111 0.45005 0.09255 1.00000
Br25 Br 0.09255 0.35111 0.45005 1.00000
Br26 Br 0.45005 0.09255 0.35111 1.00000
Br27 Br 0.73487 0.41269 0.64774 1.00000
Br28 Br 0.64774 0.73487 0.41269 1.00000
Br29 Br 0.41269 0.64774 0.73487 1.00000
Br30 Br 0.26513 0.58731 0.35226 1.00000
Br31 Br 0.35226 0.26513 0.58731 1.00000
Br32 Br 0.58731 0.35226 0.26513 1.00000
