LaNdSb2(SeBr)4
Alexandria ALEXAlex-ID: agm010366302 · Space group: P2_1/c (#14)
Basic Information
Formula
LaNdSb2(SeBr)4
Alex-ID
agm010366302
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,605.36
ų
Cell a
8.5717
Å
Cell b
10.1258
Å
Cell c
18.9849
Å
α angle
90.00
°
β angle
103.03
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LaNdSb2(SeBr)4
La
4.00 · 8.3%
Nd
4.00 · 8.3%
Sb
8.00 · 16.7%
Se
16.00 · 33.3%
Br
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0318
eV/atom
Formation energy
-1.2180
eV/atom
Corrected total energy
-212.8589
eV
Raw total energy
-212.8589
eV
Electronic Structure
Indirect band gap
1.4605
eV
Direct band gap
1.4652
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D4E4_0_spg14
Decomposition
LaBr3 Sb2Se3 NdBr3 Nd2Se3
Computed at
2025-03-10 06:49:30
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: agm010366302).
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 agm010366302
data_agm010366302
_cell_length_a 8.57169
_cell_length_b 10.12580
_cell_length_c 18.98486
_cell_angle_alpha 90.00000
_cell_angle_beta 103.03167
_cell_angle_gamma 90.00000
_cell_volume 1605.35737
_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 0.12044 0.12814 0.23610 1.00000
La2 La 0.87956 0.62814 0.26390 1.00000
La3 La 0.87956 0.87186 0.76390 1.00000
La4 La 0.12044 0.37186 0.73610 1.00000
Nd1 Nd 0.61396 0.10925 0.23306 1.00000
Nd2 Nd 0.38604 0.60925 0.26694 1.00000
Nd3 Nd 0.38604 0.89075 0.76694 1.00000
Nd4 Nd 0.61396 0.39075 0.73306 1.00000
Sb1 Sb 0.77251 0.98757 0.04092 1.00000
Sb2 Sb 0.22749 0.48757 0.45908 1.00000
Sb3 Sb 0.22749 0.01243 0.95908 1.00000
Sb4 Sb 0.77251 0.51243 0.54092 1.00000
Sb5 Sb 0.22521 0.85019 0.43560 1.00000
Sb6 Sb 0.77479 0.35019 0.06440 1.00000
Sb7 Sb 0.77479 0.14981 0.56440 1.00000
Sb8 Sb 0.22521 0.64981 0.93560 1.00000
Se1 Se 0.16337 0.82910 0.29716 1.00000
Se2 Se 0.83663 0.32910 0.20284 1.00000
Se3 Se 0.83663 0.17090 0.70284 1.00000
Se4 Se 0.16337 0.67090 0.79716 1.00000
Se5 Se 0.44872 0.66546 0.44500 1.00000
Se6 Se 0.55128 0.16546 0.05500 1.00000
Se7 Se 0.55128 0.33454 0.55500 1.00000
Se8 Se 0.44872 0.83454 0.94500 1.00000
Se9 Se 0.00018 0.67537 0.44400 1.00000
Se10 Se 0.99982 0.17537 0.05600 1.00000
Se11 Se 0.99982 0.32463 0.55600 1.00000
Se12 Se 0.00018 0.82463 0.94400 1.00000
Se13 Se 0.83952 0.92970 0.17704 1.00000
Se14 Se 0.16048 0.42970 0.32296 1.00000
Se15 Se 0.16048 0.07030 0.82296 1.00000
Se16 Se 0.83952 0.57030 0.67704 1.00000
Br1 Br 0.43397 0.11753 0.35110 1.00000
Br2 Br 0.56603 0.61753 0.14890 1.00000
Br3 Br 0.56603 0.88247 0.64890 1.00000
Br4 Br 0.43397 0.38247 0.85110 1.00000
Br5 Br 0.67128 0.45871 0.34358 1.00000
Br6 Br 0.32872 0.95871 0.15642 1.00000
Br7 Br 0.32872 0.54129 0.65642 1.00000
Br8 Br 0.67128 0.04129 0.84358 1.00000
Br9 Br 0.91852 0.11207 0.35089 1.00000
Br10 Br 0.08148 0.61207 0.14911 1.00000
Br11 Br 0.08148 0.88793 0.64911 1.00000
Br12 Br 0.91852 0.38793 0.85089 1.00000
Br13 Br 0.35656 0.31953 0.18569 1.00000
Br14 Br 0.64344 0.81953 0.31431 1.00000
Br15 Br 0.64344 0.68047 0.81431 1.00000
Br16 Br 0.35656 0.18047 0.68569 1.00000
