NpNi3(BiS3)2
Alexandria ALEXAlex-ID: agm071472646 · Space group: P4_332 (#212)
Basic Information
Formula
NpNi3(BiS3)2
Alex-ID
agm071472646
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
966.03
ų
Cell a
9.8855
Å
Cell b
9.8855
Å
Cell c
9.8855
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NpNi3(BiS3)2
Np
4.00 · 8.3%
Ni
12.00 · 25.0%
Bi
8.00 · 16.7%
S
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0862
eV/atom
Formation energy
-0.8392
eV/atom
Corrected total energy
-291.5561
eV
Raw total energy
-275.6330
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
35.7654
Total magnetisation
9.8262
μB
Additional Information
Prototype ID
AB2C3D6_650_spg212
Decomposition
Np3S5 Ni3S2 Ni3(BiS)2 Bi2S3
Computed at
2024-09-10 16:42:59.920230
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: agm071472646).
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 agm071472646
data_agm071472646
_cell_length_a 9.88546
_cell_length_b 9.88546
_cell_length_c 9.88546
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 966.02988
_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 0.12500 0.12500 0.12500 1.00000
Np2 Np 0.37500 0.87500 0.62500 1.00000
Np3 Np 0.87500 0.62500 0.37500 1.00000
Np4 Np 0.62500 0.37500 0.87500 1.00000
Ni1 Ni 0.12500 0.64542 0.60458 1.00000
Ni2 Ni 0.37500 0.35458 0.10458 1.00000
Ni3 Ni 0.87500 0.14542 0.89542 1.00000
Ni4 Ni 0.62500 0.85458 0.39542 1.00000
Ni5 Ni 0.60458 0.12500 0.64542 1.00000
Ni6 Ni 0.10458 0.37500 0.35458 1.00000
Ni7 Ni 0.89542 0.87500 0.14542 1.00000
Ni8 Ni 0.39542 0.62500 0.85458 1.00000
Ni9 Ni 0.64542 0.60458 0.12500 1.00000
Ni10 Ni 0.35458 0.10458 0.37500 1.00000
Ni11 Ni 0.14542 0.89542 0.87500 1.00000
Ni12 Ni 0.85458 0.39542 0.62500 1.00000
Bi1 Bi 0.38304 0.38304 0.38304 1.00000
Bi2 Bi 0.11696 0.61696 0.88304 1.00000
Bi3 Bi 0.61696 0.88304 0.11696 1.00000
Bi4 Bi 0.88304 0.11696 0.61696 1.00000
Bi5 Bi 0.63304 0.13304 0.36696 1.00000
Bi6 Bi 0.86696 0.86696 0.86696 1.00000
Bi7 Bi 0.13304 0.36696 0.63304 1.00000
Bi8 Bi 0.36696 0.63304 0.13304 1.00000
S1 S 0.34857 0.61113 0.62522 1.00000
S2 S 0.15143 0.38887 0.12522 1.00000
S3 S 0.65143 0.11113 0.87478 1.00000
S4 S 0.84857 0.88887 0.37478 1.00000
S5 S 0.62522 0.34857 0.61113 1.00000
S6 S 0.12522 0.15143 0.38887 1.00000
S7 S 0.87478 0.65143 0.11113 1.00000
S8 S 0.37478 0.84857 0.88887 1.00000
S9 S 0.61113 0.62522 0.34857 1.00000
S10 S 0.38887 0.12522 0.15143 1.00000
S11 S 0.11113 0.87478 0.65143 1.00000
S12 S 0.88887 0.37478 0.84857 1.00000
S13 S 0.86113 0.09857 0.12478 1.00000
S14 S 0.63887 0.90143 0.62478 1.00000
S15 S 0.36113 0.40143 0.87522 1.00000
S16 S 0.13887 0.59857 0.37522 1.00000
S17 S 0.59857 0.37522 0.13887 1.00000
S18 S 0.40143 0.87522 0.36113 1.00000
S19 S 0.90143 0.62478 0.63887 1.00000
S20 S 0.09857 0.12478 0.86113 1.00000
S21 S 0.87522 0.36113 0.40143 1.00000
S22 S 0.37522 0.13887 0.59857 1.00000
S23 S 0.12478 0.86113 0.09857 1.00000
S24 S 0.62478 0.63887 0.90143 1.00000
