NbP2Se2Cl5
Alexandria ALEXAlex-ID: agm005232780 · Space group: P2_1/c (#14)
Basic Information
Formula
NbP2Se2Cl5
Alex-ID
agm005232780
Elements
4
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,761.65
ų
Cell a
14.1356
Å
Cell b
7.0648
Å
Cell c
28.1135
Å
α angle
79.62
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NbP2Se2Cl5
Nb
8.00 · 10.0%
P
16.00 · 20.0%
Se
16.00 · 20.0%
Cl
40.00 · 50.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.0791
eV/atom
Corrected total energy
-359.4491
eV
Raw total energy
-359.4491
eV
Electronic Structure
Indirect band gap
1.3486
eV
Direct band gap
1.3746
eV
DOS at Fermi level
-0.0117
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D5_16_spg14
Decomposition
NbP2Se2Cl5
Computed at
2023-04-20 02:29:49.732649
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: agm005232780).
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 agm005232780
data_agm005232780
_cell_length_a 14.13565
_cell_length_b 7.06484
_cell_length_c 28.11351
_cell_angle_alpha 79.62137
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2761.64984
_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 0.61192 0.03919 0.29893 1.00000
Nb2 Nb 0.71057 0.26076 0.52897 1.00000
Nb3 Nb 0.11192 0.96081 0.20107 1.00000
Nb4 Nb 0.38808 0.96081 0.70107 1.00000
Nb5 Nb 0.28943 0.73924 0.47103 1.00000
Nb6 Nb 0.88808 0.03919 0.79893 1.00000
Nb7 Nb 0.21057 0.73924 0.97103 1.00000
Nb8 Nb 0.78943 0.26076 0.02897 1.00000
P1 P 0.84148 0.33045 0.59912 1.00000
P2 P 0.91001 0.24578 0.70455 1.00000
P3 P 0.92374 0.52844 0.38126 1.00000
P4 P 0.34148 0.66955 0.90088 1.00000
P5 P 0.42374 0.47156 0.11874 1.00000
P6 P 0.08999 0.75422 0.29545 1.00000
P7 P 0.42529 0.91413 0.85775 1.00000
P8 P 0.15852 0.66955 0.40088 1.00000
P9 P 0.07471 0.91413 0.35775 1.00000
P10 P 0.65852 0.33045 0.09912 1.00000
P11 P 0.07626 0.47156 0.61874 1.00000
P12 P 0.41001 0.75422 0.79545 1.00000
P13 P 0.57626 0.52844 0.88126 1.00000
P14 P 0.57471 0.08587 0.14225 1.00000
P15 P 0.92529 0.08587 0.64225 1.00000
P16 P 0.58999 0.24578 0.20455 1.00000
Se1 Se 0.55225 0.56546 0.07070 1.00000
Se2 Se 0.07342 0.14565 0.61729 1.00000
Se3 Se 0.05225 0.43454 0.42930 1.00000
Se4 Se 0.52931 0.53549 0.80308 1.00000
Se5 Se 0.92658 0.85435 0.38271 1.00000
Se6 Se 0.44775 0.43454 0.92930 1.00000
Se7 Se 0.57342 0.85435 0.88271 1.00000
Se8 Se 0.72718 0.37714 0.16987 1.00000
Se9 Se 0.27282 0.62286 0.83013 1.00000
Se10 Se 0.42658 0.14565 0.11729 1.00000
Se11 Se 0.47069 0.46451 0.19692 1.00000
Se12 Se 0.77282 0.37714 0.66987 1.00000
Se13 Se 0.94775 0.56546 0.57070 1.00000
Se14 Se 0.22718 0.62286 0.33013 1.00000
Se15 Se 0.02931 0.46451 0.69692 1.00000
Se16 Se 0.97069 0.53549 0.30308 1.00000
Cl1 Cl 0.38722 0.57692 0.42393 1.00000
Cl2 Cl 0.39651 0.79997 0.52748 1.00000
Cl3 Cl 0.01753 0.71355 0.18071 1.00000
Cl4 Cl 0.69128 0.97944 0.58663 1.00000
Cl5 Cl 0.02533 0.89718 0.77437 1.00000
Cl6 Cl 0.15055 0.87468 0.49774 1.00000
Cl7 Cl 0.63458 0.86232 0.37493 1.00000
Cl8 Cl 0.51753 0.28645 0.31929 1.00000
Cl9 Cl 0.48247 0.71355 0.68071 1.00000
Cl10 Cl 0.60349 0.20003 0.47252 1.00000
Cl11 Cl 0.52533 0.10282 0.72563 1.00000
Cl12 Cl 0.20272 0.15057 0.24457 1.00000
Cl13 Cl 0.29728 0.15057 0.74457 1.00000
Cl14 Cl 0.65055 0.12532 0.00226 1.00000
Cl15 Cl 0.25743 0.74843 0.70512 1.00000
Cl16 Cl 0.13458 0.13768 0.12507 1.00000
Cl17 Cl 0.24257 0.74843 0.20512 1.00000
Cl18 Cl 0.34945 0.87468 0.99774 1.00000
Cl19 Cl 0.74257 0.25157 0.29488 1.00000
Cl20 Cl 0.76437 0.56397 0.48858 1.00000
Cl21 Cl 0.36542 0.13768 0.62507 1.00000
Cl22 Cl 0.86542 0.86232 0.87493 1.00000
Cl23 Cl 0.75743 0.25157 0.79488 1.00000
Cl24 Cl 0.84945 0.12532 0.50226 1.00000
Cl25 Cl 0.73563 0.56397 0.98858 1.00000
Cl26 Cl 0.70272 0.84943 0.25543 1.00000
Cl27 Cl 0.88722 0.42308 0.07607 1.00000
Cl28 Cl 0.19128 0.02056 0.91337 1.00000
Cl29 Cl 0.97467 0.10282 0.22563 1.00000
Cl30 Cl 0.98247 0.28645 0.81929 1.00000
Cl31 Cl 0.26437 0.43603 0.01142 1.00000
Cl32 Cl 0.80872 0.97944 0.08663 1.00000
Cl33 Cl 0.10349 0.79997 0.02748 1.00000
Cl34 Cl 0.47467 0.89718 0.27437 1.00000
Cl35 Cl 0.23563 0.43603 0.51142 1.00000
Cl36 Cl 0.30872 0.02056 0.41337 1.00000
Cl37 Cl 0.89651 0.20003 0.97252 1.00000
Cl38 Cl 0.79728 0.84943 0.75543 1.00000
Cl39 Cl 0.11278 0.57692 0.92393 1.00000
Cl40 Cl 0.61278 0.42308 0.57607 1.00000
