Np3Bi5Te12
Alexandria ALEXAlex-ID: agm001256366 · Space group: Ia-3d (#230)
Basic Information
Formula
Np3Bi5Te12
Alex-ID
agm001256366
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
3,130.52
ų
Cell a
15.9617
Å
Cell b
15.9617
Å
Cell c
15.9617
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Np3Bi5Te12
Np
12.00 · 15.0%
Bi
20.00 · 25.0%
Te
48.00 · 60.0%
Energy & Stability
Energy above hull
0.1832
eV/atom
Formation energy
-0.2221
eV/atom
Corrected total energy
-401.4771
eV
Raw total energy
-401.4770
eV
Electronic Structure
Indirect band gap
0.1269
eV
Direct band gap
0.1330
eV
DOS at Fermi level
64.8990
Total magnetisation
47.9498
μB
Additional Information
Prototype ID
A3B5C12_37_spg230
Decomposition
Bi4Te3 Bi2Te3 NpTe2
Computed at
2021-07-07 22:39:22.063806
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: agm001256366).
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 agm001256366
data_agm001256366
_cell_length_a 15.96172
_cell_length_b 15.96172
_cell_length_c 15.96172
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 3130.52382
_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 0.75000 0.37500 0.12500 1.00000
Np2 Np 0.87500 0.75000 0.12500 1.00000
Np3 Np 0.37500 0.75000 0.62500 1.00000
Np4 Np 0.25000 0.12500 0.37500 1.00000
Np5 Np 0.87500 0.12500 0.25000 1.00000
Np6 Np 0.37500 0.62500 0.25000 1.00000
Np7 Np 0.62500 0.37500 0.75000 1.00000
Np8 Np 0.12500 0.87500 0.75000 1.00000
Np9 Np 0.75000 0.87500 0.62500 1.00000
Np10 Np 0.62500 0.25000 0.37500 1.00000
Np11 Np 0.12500 0.25000 0.87500 1.00000
Np12 Np 0.25000 0.62500 0.87500 1.00000
Bi1 Bi 0.12500 0.37500 0.25000 1.00000
Bi2 Bi 0.00000 0.50000 0.00000 1.00000
Bi3 Bi 0.00000 0.00000 0.00000 1.00000
Bi4 Bi 0.37500 0.25000 0.12500 1.00000
Bi5 Bi 0.50000 0.00000 0.50000 1.00000
Bi6 Bi 0.50000 0.50000 0.00000 1.00000
Bi7 Bi 0.12500 0.75000 0.37500 1.00000
Bi8 Bi 0.75000 0.12500 0.87500 1.00000
Bi9 Bi 0.75000 0.62500 0.37500 1.00000
Bi10 Bi 0.37500 0.12500 0.75000 1.00000
Bi11 Bi 0.62500 0.87500 0.25000 1.00000
Bi12 Bi 0.50000 0.50000 0.50000 1.00000
Bi13 Bi 0.50000 0.00000 0.00000 1.00000
Bi14 Bi 0.00000 0.00000 0.50000 1.00000
Bi15 Bi 0.25000 0.37500 0.62500 1.00000
Bi16 Bi 0.25000 0.87500 0.12500 1.00000
Bi17 Bi 0.00000 0.50000 0.50000 1.00000
Bi18 Bi 0.87500 0.25000 0.62500 1.00000
Bi19 Bi 0.62500 0.75000 0.87500 1.00000
Bi20 Bi 0.87500 0.62500 0.75000 1.00000
Te1 Te 0.72467 0.14121 0.05751 1.00000
Te2 Te 0.33284 0.55751 0.41630 1.00000
Te3 Te 0.94249 0.35879 0.27533 1.00000
Te4 Te 0.55751 0.22467 0.14121 1.00000
Te5 Te 0.58346 0.72467 0.66716 1.00000
Te6 Te 0.94249 0.58370 0.16716 1.00000
Te7 Te 0.33284 0.77533 0.41654 1.00000
Te8 Te 0.08370 0.91654 0.14121 1.00000
Te9 Te 0.58370 0.94249 0.66716 1.00000
Te10 Te 0.72467 0.58346 0.16716 1.00000
Te11 Te 0.77533 0.44249 0.35879 1.00000
Te12 Te 0.83284 0.91630 0.05751 1.00000
Te13 Te 0.14121 0.72467 0.55751 1.00000
Te14 Te 0.35879 0.41630 0.08346 1.00000
Te15 Te 0.08346 0.91630 0.35879 1.00000
Te16 Te 0.41654 0.14121 0.58370 1.00000
Te17 Te 0.08346 0.16716 0.22467 1.00000
Te18 Te 0.44249 0.66716 0.08370 1.00000
Te19 Te 0.83284 0.91654 0.27533 1.00000
Te20 Te 0.14121 0.41654 0.08370 1.00000
Te21 Te 0.35879 0.94249 0.77533 1.00000
Te22 Te 0.58370 0.64121 0.41654 1.00000
Te23 Te 0.91630 0.83284 0.55751 1.00000
Te24 Te 0.77533 0.33284 0.91654 1.00000
Te25 Te 0.41630 0.35879 0.58346 1.00000
Te26 Te 0.08370 0.16716 0.44249 1.00000
Te27 Te 0.22467 0.66716 0.08346 1.00000
Te28 Te 0.16716 0.08346 0.72467 1.00000
Te29 Te 0.64121 0.05751 0.22467 1.00000
Te30 Te 0.85879 0.58346 0.91630 1.00000
Te31 Te 0.55751 0.33284 0.91630 1.00000
Te32 Te 0.58346 0.85879 0.41630 1.00000
Te33 Te 0.91654 0.83284 0.77533 1.00000
Te34 Te 0.91654 0.08370 0.64121 1.00000
Te35 Te 0.85879 0.27533 0.44249 1.00000
Te36 Te 0.16716 0.08370 0.94249 1.00000
Te37 Te 0.64121 0.58370 0.91654 1.00000
Te38 Te 0.41630 0.05751 0.33284 1.00000
Te39 Te 0.27533 0.41654 0.83284 1.00000
Te40 Te 0.22467 0.55751 0.64121 1.00000
Te41 Te 0.91630 0.08346 0.85879 1.00000
Te42 Te 0.66716 0.22467 0.58346 1.00000
Te43 Te 0.44249 0.77533 0.85879 1.00000
Te44 Te 0.05751 0.41630 0.83284 1.00000
Te45 Te 0.41654 0.27533 0.33284 1.00000
Te46 Te 0.05751 0.64121 0.72467 1.00000
Te47 Te 0.66716 0.44249 0.58370 1.00000
Te48 Te 0.27533 0.85879 0.94249 1.00000
