LaSmAs2(SBr)4
Alexandria ALEXAlex-ID: agm010292011 · Space group: P2_1/c (#14)
Basic Information
Formula
LaSmAs2(SBr)4
Alex-ID
agm010292011
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,428.59
ų
Cell a
9.3634
Å
Cell b
8.5103
Å
Cell c
18.4186
Å
α angle
76.74
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LaSmAs2(SBr)4
La
4.00 · 8.3%
Sm
4.00 · 8.3%
As
8.00 · 16.7%
S
16.00 · 33.3%
Br
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0001
eV/atom
Formation energy
-1.4451
eV/atom
Corrected total energy
-237.9698
eV
Raw total energy
-227.3544
eV
Electronic Structure
Indirect band gap
2.2913
eV
Direct band gap
2.3013
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D4E4_0_spg14
Decomposition
As2S3 SmSBr LaAs(SBr)2 SmBr3
Computed at
2024-08-05 02:38:33.903706
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: agm010292011).
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 agm010292011
data_agm010292011
_cell_length_a 9.36337
_cell_length_b 8.51034
_cell_length_c 18.41865
_cell_angle_alpha 76.74395
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1428.59193
_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 0.86618 0.37541 0.74780 1.00000
La2 La 0.36618 0.62459 0.75220 1.00000
La3 La 0.13382 0.62459 0.25220 1.00000
La4 La 0.63382 0.37541 0.24780 1.00000
Sm1 Sm 0.86558 0.88108 0.74284 1.00000
Sm2 Sm 0.36558 0.11892 0.75716 1.00000
Sm3 Sm 0.13442 0.11892 0.25716 1.00000
Sm4 Sm 0.63442 0.88108 0.24284 1.00000
As1 As 0.03367 0.21645 0.56800 1.00000
As2 As 0.53367 0.78355 0.93200 1.00000
As3 As 0.96633 0.78355 0.43200 1.00000
As4 As 0.46633 0.21645 0.06800 1.00000
As5 As 0.18525 0.78574 0.92897 1.00000
As6 As 0.68525 0.21426 0.57103 1.00000
As7 As 0.81475 0.21426 0.07103 1.00000
As8 As 0.31475 0.78574 0.42897 1.00000
S1 S 0.16773 0.84958 0.80371 1.00000
S2 S 0.66773 0.15042 0.69629 1.00000
S3 S 0.83227 0.15042 0.19629 1.00000
S4 S 0.33227 0.84958 0.30371 1.00000
S5 S 0.35882 0.58700 0.93633 1.00000
S6 S 0.85882 0.41300 0.56367 1.00000
S7 S 0.64118 0.41300 0.06367 1.00000
S8 S 0.14118 0.58700 0.43633 1.00000
S9 S 0.35942 0.97765 0.93514 1.00000
S10 S 0.85942 0.02235 0.56486 1.00000
S11 S 0.64058 0.02235 0.06486 1.00000
S12 S 0.14058 0.97765 0.43514 1.00000
S13 S 0.06119 0.15220 0.69297 1.00000
S14 S 0.56119 0.84780 0.80703 1.00000
S15 S 0.93881 0.84780 0.30703 1.00000
S16 S 0.43881 0.15220 0.19297 1.00000
Br1 Br 0.86813 0.58308 0.86230 1.00000
Br2 Br 0.36813 0.41692 0.63770 1.00000
Br3 Br 0.13187 0.41692 0.13770 1.00000
Br4 Br 0.63187 0.58308 0.36230 1.00000
Br5 Br 0.55387 0.33512 0.83077 1.00000
Br6 Br 0.05387 0.66488 0.66923 1.00000
Br7 Br 0.44613 0.66488 0.16923 1.00000
Br8 Br 0.94613 0.33512 0.33077 1.00000
Br9 Br 0.86760 0.05523 0.86535 1.00000
Br10 Br 0.36760 0.94477 0.63465 1.00000
Br11 Br 0.13240 0.94477 0.13465 1.00000
Br12 Br 0.63240 0.05523 0.36535 1.00000
Br13 Br 0.67659 0.66428 0.67170 1.00000
Br14 Br 0.17659 0.33572 0.82830 1.00000
Br15 Br 0.32341 0.33572 0.32830 1.00000
Br16 Br 0.82341 0.66428 0.17170 1.00000
