LaPrAs2(SeBr)4
Alexandria ALEXAlex-ID: agm010341667 · Space group: P2_1/c (#14)
Basic Information
Formula
LaPrAs2(SeBr)4
Alex-ID
agm010341667
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,557.81
ų
Cell a
8.5885
Å
Cell b
9.9678
Å
Cell c
18.6958
Å
α angle
90.00
°
β angle
103.27
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LaPrAs2(SeBr)4
La
4.00 · 8.3%
Pr
4.00 · 8.3%
As
8.00 · 16.7%
Se
16.00 · 33.3%
Br
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0180
eV/atom
Formation energy
-1.1769
eV/atom
Corrected total energy
-215.1507
eV
Raw total energy
-215.1507
eV
Electronic Structure
Indirect band gap
1.6712
eV
Direct band gap
1.7120
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D4E4_0_spg14
Decomposition
As2Se3 LaBr3 Pr8Se15 PrBr3 As
Computed at
2024-12-12 11:40:38
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: agm010341667).
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 agm010341667
data_agm010341667
_cell_length_a 8.58849
_cell_length_b 9.96779
_cell_length_c 18.69582
_cell_angle_alpha 90.00000
_cell_angle_beta 103.26597
_cell_angle_gamma 90.00000
_cell_volume 1557.80732
_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 0.11825 0.12422 0.24213 1.00000
La2 La 0.88175 0.62422 0.25787 1.00000
La3 La 0.88175 0.87578 0.75787 1.00000
La4 La 0.11825 0.37578 0.74213 1.00000
Pr1 Pr 0.62490 0.13207 0.24175 1.00000
Pr2 Pr 0.37510 0.63207 0.25825 1.00000
Pr3 Pr 0.37510 0.86793 0.75825 1.00000
Pr4 Pr 0.62490 0.36793 0.74175 1.00000
As1 As 0.27715 0.97573 0.05411 1.00000
As2 As 0.72285 0.47573 0.44589 1.00000
As3 As 0.72285 0.02427 0.94589 1.00000
As4 As 0.27715 0.52427 0.55411 1.00000
As5 As 0.72085 0.82053 0.43774 1.00000
As6 As 0.27915 0.32053 0.06226 1.00000
As7 As 0.27915 0.17947 0.56226 1.00000
As8 As 0.72085 0.67947 0.93774 1.00000
Se1 Se 0.65494 0.83319 0.30597 1.00000
Se2 Se 0.34506 0.33319 0.19403 1.00000
Se3 Se 0.34506 0.16681 0.69403 1.00000
Se4 Se 0.65494 0.66681 0.80597 1.00000
Se5 Se 0.93063 0.64808 0.44538 1.00000
Se6 Se 0.06937 0.14808 0.05462 1.00000
Se7 Se 0.06937 0.35192 0.55462 1.00000
Se8 Se 0.93063 0.85192 0.94538 1.00000
Se9 Se 0.51591 0.64993 0.44445 1.00000
Se10 Se 0.48409 0.14993 0.05555 1.00000
Se11 Se 0.48409 0.35007 0.55555 1.00000
Se12 Se 0.51591 0.85007 0.94445 1.00000
Se13 Se 0.34644 0.93274 0.18432 1.00000
Se14 Se 0.65356 0.43274 0.31568 1.00000
Se15 Se 0.65356 0.06726 0.81568 1.00000
Se16 Se 0.34644 0.56726 0.68432 1.00000
Br1 Br 0.92951 0.12712 0.35888 1.00000
Br2 Br 0.07049 0.62712 0.14112 1.00000
Br3 Br 0.07049 0.87288 0.64112 1.00000
Br4 Br 0.92951 0.37288 0.85888 1.00000
Br5 Br 0.16650 0.45313 0.33340 1.00000
Br6 Br 0.83350 0.95313 0.16660 1.00000
Br7 Br 0.83350 0.54687 0.66660 1.00000
Br8 Br 0.16650 0.04687 0.83340 1.00000
Br9 Br 0.42821 0.12580 0.35763 1.00000
Br10 Br 0.57179 0.62580 0.14237 1.00000
Br11 Br 0.57179 0.87420 0.64237 1.00000
Br12 Br 0.42821 0.37420 0.85763 1.00000
Br13 Br 0.84298 0.31969 0.17691 1.00000
Br14 Br 0.15702 0.81969 0.32309 1.00000
Br15 Br 0.15702 0.68031 0.82309 1.00000
Br16 Br 0.84298 0.18031 0.67691 1.00000
