NpZn3(SeBr3)2
Alexandria ALEXAlex-ID: agm071546447 · Space group: P4_332 (#212)
Basic Information
Formula
NpZn3(SeBr3)2
Alex-ID
agm071546447
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,667.09
ų
Cell a
11.8573
Å
Cell b
11.8573
Å
Cell c
11.8573
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NpZn3(SeBr3)2
Np
4.00 · 8.3%
Zn
12.00 · 25.0%
Se
8.00 · 16.7%
Br
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0805
eV/atom
Formation energy
-0.8810
eV/atom
Corrected total energy
-177.4640
eV
Raw total energy
-177.4640
eV
Electronic Structure
Indirect band gap
0.2073
eV
Direct band gap
0.2073
eV
DOS at Fermi level
26.3016
Total magnetisation
11.9936
μB
Additional Information
Prototype ID
AB2C3D6_648_spg212
Decomposition
NpBr4 ZnSe ZnBr2
Computed at
2024-09-10 20:22:57.784931
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: agm071546447).
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 agm071546447
data_agm071546447
_cell_length_a 11.85731
_cell_length_b 11.85731
_cell_length_c 11.85731
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1667.08591
_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
Np1 Np 0.62500 0.62500 0.62500 1.00000
Np2 Np 0.87500 0.37500 0.12500 1.00000
Np3 Np 0.37500 0.12500 0.87500 1.00000
Np4 Np 0.12500 0.87500 0.37500 1.00000
Zn1 Zn 0.62500 0.06598 0.18402 1.00000
Zn2 Zn 0.87500 0.93402 0.68402 1.00000
Zn3 Zn 0.37500 0.56598 0.31598 1.00000
Zn4 Zn 0.12500 0.43402 0.81598 1.00000
Zn5 Zn 0.18402 0.62500 0.06598 1.00000
Zn6 Zn 0.68402 0.87500 0.93402 1.00000
Zn7 Zn 0.31598 0.37500 0.56598 1.00000
Zn8 Zn 0.81598 0.12500 0.43402 1.00000
Zn9 Zn 0.06598 0.18402 0.62500 1.00000
Zn10 Zn 0.93402 0.68402 0.87500 1.00000
Zn11 Zn 0.56598 0.31598 0.37500 1.00000
Zn12 Zn 0.43402 0.81598 0.12500 1.00000
Se1 Se 0.36934 0.36934 0.36934 1.00000
Se2 Se 0.13066 0.63066 0.86934 1.00000
Se3 Se 0.63066 0.86934 0.13066 1.00000
Se4 Se 0.86934 0.13066 0.63066 1.00000
Se5 Se 0.61934 0.11934 0.38066 1.00000
Se6 Se 0.88066 0.88066 0.88066 1.00000
Se7 Se 0.11934 0.38066 0.61934 1.00000
Se8 Se 0.38066 0.61934 0.11934 1.00000
Br1 Br 0.53225 0.68103 0.41467 1.00000
Br2 Br 0.96775 0.31897 0.91467 1.00000
Br3 Br 0.46775 0.18103 0.08533 1.00000
Br4 Br 0.03225 0.81897 0.58533 1.00000
Br5 Br 0.41467 0.53225 0.68103 1.00000
Br6 Br 0.91467 0.96775 0.31897 1.00000
Br7 Br 0.08533 0.46775 0.18103 1.00000
Br8 Br 0.58533 0.03225 0.81897 1.00000
Br9 Br 0.68103 0.41467 0.53225 1.00000
Br10 Br 0.31897 0.91467 0.96775 1.00000
Br11 Br 0.18103 0.08533 0.46775 1.00000
Br12 Br 0.81897 0.58533 0.03225 1.00000
Br13 Br 0.93103 0.28225 0.33533 1.00000
Br14 Br 0.56897 0.71775 0.83533 1.00000
Br15 Br 0.43103 0.21775 0.66467 1.00000
Br16 Br 0.06897 0.78225 0.16467 1.00000
Br17 Br 0.78225 0.16467 0.06897 1.00000
Br18 Br 0.21775 0.66467 0.43103 1.00000
Br19 Br 0.71775 0.83533 0.56897 1.00000
Br20 Br 0.28225 0.33533 0.93103 1.00000
Br21 Br 0.66467 0.43103 0.21775 1.00000
Br22 Br 0.16467 0.06897 0.78225 1.00000
Br23 Br 0.33533 0.93103 0.28225 1.00000
Br24 Br 0.83533 0.56897 0.71775 1.00000
