Zr3Np(SeS3)2
Alexandria ALEXAlex-ID: agm071556436 · Space group: P4_332 (#212)
Basic Information
Formula
Zr3Np(SeS3)2
Alex-ID
agm071556436
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,207.09
ų
Cell a
10.6475
Å
Cell b
10.6475
Å
Cell c
10.6475
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Zr3Np(SeS3)2
Zr
12.00 · 25.0%
Np
4.00 · 8.3%
Se
8.00 · 16.7%
S
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0979
eV/atom
Formation energy
-1.6576
eV/atom
Corrected total energy
-360.8888
eV
Raw total energy
-344.9657
eV
Electronic Structure
Indirect band gap
0.1157
eV
Direct band gap
0.1364
eV
DOS at Fermi level
34.1855
Total magnetisation
12.0001
μB
Additional Information
Prototype ID
AB2C3D6_643_spg212
Decomposition
ZrSe3 ZrS2 Np3S5 ZrSeS
Computed at
2024-09-10 15:37:37.344590
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: agm071556436).
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 agm071556436
data_agm071556436
_cell_length_a 10.64748
_cell_length_b 10.64748
_cell_length_c 10.64748
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1207.09224
_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
Zr1 Zr 0.12500 0.62180 0.62820 1.00000
Zr2 Zr 0.37500 0.37820 0.12820 1.00000
Zr3 Zr 0.87500 0.12180 0.87180 1.00000
Zr4 Zr 0.62500 0.87820 0.37180 1.00000
Zr5 Zr 0.62820 0.12500 0.62180 1.00000
Zr6 Zr 0.12820 0.37500 0.37820 1.00000
Zr7 Zr 0.87180 0.87500 0.12180 1.00000
Zr8 Zr 0.37180 0.62500 0.87820 1.00000
Zr9 Zr 0.62180 0.62820 0.12500 1.00000
Zr10 Zr 0.37820 0.12820 0.37500 1.00000
Zr11 Zr 0.12180 0.87180 0.87500 1.00000
Zr12 Zr 0.87820 0.37180 0.62500 1.00000
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
Se1 Se 0.38065 0.38065 0.38065 1.00000
Se2 Se 0.11935 0.61935 0.88065 1.00000
Se3 Se 0.61935 0.88065 0.11935 1.00000
Se4 Se 0.88065 0.11935 0.61935 1.00000
Se5 Se 0.63065 0.13065 0.36935 1.00000
Se6 Se 0.86935 0.86935 0.86935 1.00000
Se7 Se 0.13065 0.36935 0.63065 1.00000
Se8 Se 0.36935 0.63065 0.13065 1.00000
S1 S 0.12272 0.10802 0.86593 1.00000
S2 S 0.37728 0.89198 0.36593 1.00000
S3 S 0.87728 0.60802 0.63407 1.00000
S4 S 0.62272 0.39198 0.13407 1.00000
S5 S 0.86593 0.12272 0.10802 1.00000
S6 S 0.36593 0.37728 0.89198 1.00000
S7 S 0.63407 0.87728 0.60802 1.00000
S8 S 0.13407 0.62272 0.39198 1.00000
S9 S 0.10802 0.86593 0.12272 1.00000
S10 S 0.89198 0.36593 0.37728 1.00000
S11 S 0.60802 0.63407 0.87728 1.00000
S12 S 0.39198 0.13407 0.62272 1.00000
S13 S 0.35802 0.87272 0.88407 1.00000
S14 S 0.14198 0.12728 0.38407 1.00000
S15 S 0.85802 0.62728 0.11593 1.00000
S16 S 0.64198 0.37272 0.61593 1.00000
S17 S 0.37272 0.61593 0.64198 1.00000
S18 S 0.62728 0.11593 0.85802 1.00000
S19 S 0.12728 0.38407 0.14198 1.00000
S20 S 0.87272 0.88407 0.35802 1.00000
S21 S 0.11593 0.85802 0.62728 1.00000
S22 S 0.61593 0.64198 0.37272 1.00000
S23 S 0.88407 0.35802 0.87272 1.00000
S24 S 0.38407 0.14198 0.12728 1.00000
