LaNp2(Br2Cl)3
Alexandria ALEXAlex-ID: agm071551546 · Space group: P4_332 (#212)
Basic Information
Formula
LaNp2(Br2Cl)3
Alex-ID
agm071551546
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,868.88
ų
Cell a
12.3176
Å
Cell b
12.3176
Å
Cell c
12.3176
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LaNp2(Br2Cl)3
La
4.00 · 8.3%
Np
8.00 · 16.7%
Br
24.00 · 50.0%
Cl
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0783
eV/atom
Formation energy
-1.7627
eV/atom
Corrected total energy
-263.0395
eV
Raw total energy
-263.0395
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
61.8527
Total magnetisation
32.0000
μB
Additional Information
Prototype ID
AB2C3D6_653_spg212
Decomposition
NpBr3 LaCl3
Computed at
2024-09-09 13:07:01.357528
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: agm071551546).
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 agm071551546
data_agm071551546
_cell_length_a 12.31763
_cell_length_b 12.31763
_cell_length_c 12.31763
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1868.88230
_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 0.12500 0.12500 0.12500 1.00000
La2 La 0.37500 0.87500 0.62500 1.00000
La3 La 0.87500 0.62500 0.37500 1.00000
La4 La 0.62500 0.37500 0.87500 1.00000
Np1 Np 0.77545 0.77545 0.77545 1.00000
Np2 Np 0.72455 0.22455 0.27545 1.00000
Np3 Np 0.22455 0.27545 0.72455 1.00000
Np4 Np 0.27545 0.72455 0.22455 1.00000
Np5 Np 0.02545 0.52545 0.97455 1.00000
Np6 Np 0.47455 0.47455 0.47455 1.00000
Np7 Np 0.52545 0.97455 0.02545 1.00000
Np8 Np 0.97455 0.02545 0.52545 1.00000
Br1 Br 0.88542 0.13563 0.12626 1.00000
Br2 Br 0.61458 0.86437 0.62626 1.00000
Br3 Br 0.11458 0.63563 0.37374 1.00000
Br4 Br 0.38542 0.36437 0.87374 1.00000
Br5 Br 0.12626 0.88542 0.13563 1.00000
Br6 Br 0.62626 0.61458 0.86437 1.00000
Br7 Br 0.37374 0.11458 0.63563 1.00000
Br8 Br 0.87374 0.38542 0.36437 1.00000
Br9 Br 0.13563 0.12626 0.88542 1.00000
Br10 Br 0.86437 0.62626 0.61458 1.00000
Br11 Br 0.63563 0.37374 0.11458 1.00000
Br12 Br 0.36437 0.87374 0.38542 1.00000
Br13 Br 0.38563 0.63542 0.62374 1.00000
Br14 Br 0.11437 0.36458 0.12374 1.00000
Br15 Br 0.88563 0.86458 0.37626 1.00000
Br16 Br 0.61437 0.13542 0.87626 1.00000
Br17 Br 0.13542 0.87626 0.61437 1.00000
Br18 Br 0.86458 0.37626 0.88563 1.00000
Br19 Br 0.36458 0.12374 0.11437 1.00000
Br20 Br 0.63542 0.62374 0.38563 1.00000
Br21 Br 0.37626 0.88563 0.86458 1.00000
Br22 Br 0.87626 0.61437 0.13542 1.00000
Br23 Br 0.62374 0.38563 0.63542 1.00000
Br24 Br 0.12374 0.11437 0.36458 1.00000
Cl1 Cl 0.62500 0.03641 0.21359 1.00000
Cl2 Cl 0.87500 0.96359 0.71359 1.00000
Cl3 Cl 0.37500 0.53641 0.28641 1.00000
Cl4 Cl 0.12500 0.46359 0.78641 1.00000
Cl5 Cl 0.21359 0.62500 0.03641 1.00000
Cl6 Cl 0.71359 0.87500 0.96359 1.00000
Cl7 Cl 0.28641 0.37500 0.53641 1.00000
Cl8 Cl 0.78641 0.12500 0.46359 1.00000
Cl9 Cl 0.03641 0.21359 0.62500 1.00000
Cl10 Cl 0.96359 0.71359 0.87500 1.00000
Cl11 Cl 0.53641 0.28641 0.37500 1.00000
Cl12 Cl 0.46359 0.78641 0.12500 1.00000
