Nb4P2S21
Alexandria ALEXAlex-ID: agm006229060 · Space group: C2 (#5)
Basic Information
Formula
Nb4P2S21
Alex-ID
agm006229060
Elements
3
Sites
54
Space group
C2 (#5)
Crystal system
monoclinic
Volume
1,468.47
ų
Cell a
14.5042
Å
Cell b
14.5042
Å
Cell c
13.1467
Å
α angle
77.50
°
β angle
77.50
°
γ angle
33.03
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nb4P2S21
Nb
8.00 · 14.8%
P
4.00 · 7.4%
S
42.00 · 77.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.0749
eV/atom
Corrected total energy
-333.5958
eV
Raw total energy
-305.7305
eV
Electronic Structure
Indirect band gap
1.3435
eV
Direct band gap
1.3435
eV
DOS at Fermi level
-0.0030
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C21_1_spg5
Decomposition
Nb4P2S21
Computed at
2024-10-21 10:56:33
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: agm006229060).
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 agm006229060
data_agm006229060
_cell_length_a 14.50424
_cell_length_b 14.50424
_cell_length_c 13.14674
_cell_angle_alpha 77.50197
_cell_angle_beta 77.50197
_cell_angle_gamma 33.02589
_cell_volume 1468.46627
_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
Nb1 Nb 0.30459 0.41876 0.67595 1.00000
Nb2 Nb 0.58124 0.69541 0.32405 1.00000
Nb3 Nb 0.69296 0.58036 0.82466 1.00000
Nb4 Nb 0.41964 0.30704 0.17534 1.00000
Nb5 Nb 0.41893 0.30511 0.46697 1.00000
Nb6 Nb 0.69489 0.58107 0.53303 1.00000
Nb7 Nb 0.58074 0.69302 0.03389 1.00000
Nb8 Nb 0.30698 0.41926 0.96611 1.00000
P1 P 0.75334 0.03660 0.30696 1.00000
P2 P 0.96340 0.24666 0.69304 1.00000
P3 P 0.24698 0.96576 0.19482 1.00000
P4 P 0.03424 0.75302 0.80518 1.00000
S1 S 0.17973 0.41194 0.57961 1.00000
S2 S 0.58806 0.82027 0.42039 1.00000
S3 S 0.82145 0.58313 0.92055 1.00000
S4 S 0.41687 0.17855 0.07945 1.00000
S5 S 0.98049 0.72445 0.69675 1.00000
S6 S 0.27555 0.01951 0.30325 1.00000
S7 S 0.01217 0.26922 0.81064 1.00000
S8 S 0.73078 0.98783 0.18936 1.00000
S9 S 0.30982 0.54596 0.51287 1.00000
S10 S 0.45404 0.69018 0.48713 1.00000
S11 S 0.68566 0.45495 0.98808 1.00000
S12 S 0.54505 0.31434 0.01192 1.00000
S13 S 0.72692 0.98178 0.45502 1.00000
S14 S 0.01822 0.27308 0.54498 1.00000
S15 S 0.27070 0.01319 0.04307 1.00000
S16 S 0.98681 0.72930 0.95693 1.00000
S17 S 0.34683 0.24995 0.35087 1.00000
S18 S 0.75005 0.65317 0.64913 1.00000
S19 S 0.65610 0.74775 0.14730 1.00000
S20 S 0.25225 0.34390 0.85270 1.00000
S21 S 0.41447 0.17772 0.62585 1.00000
S22 S 0.82228 0.58553 0.37415 1.00000
S23 S 0.58695 0.81886 0.87526 1.00000
S24 S 0.18114 0.41305 0.12474 1.00000
S25 S 0.56420 0.29425 0.29073 1.00000
S26 S 0.70575 0.43580 0.70927 1.00000
S27 S 0.43359 0.70886 0.21218 1.00000
S28 S 0.29114 0.56641 0.78782 1.00000
S29 S 0.00523 0.88409 0.29646 1.00000
S30 S 0.11591 0.99477 0.70354 1.00000
S31 S 0.99322 0.12063 0.23143 1.00000
S32 S 0.87937 0.00678 0.76857 1.00000
S33 S 0.54288 0.31399 0.56687 1.00000
S34 S 0.68601 0.45712 0.43313 1.00000
S35 S 0.45349 0.68774 0.93398 1.00000
S36 S 0.31226 0.54651 0.06602 1.00000
S37 S 0.19951 0.49142 0.32918 1.00000
S38 S 0.50858 0.80049 0.67082 1.00000
S39 S 0.80070 0.50751 0.17095 1.00000
S40 S 0.49249 0.19930 0.82905 1.00000
S41 S 0.00317 0.99886 0.83365 1.00000
S42 S 0.00114 0.99683 0.16635 1.00000
