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NbPHO5

Alexandria ALEX

Alex-ID: agm005290583 · Space group: P-1 (#2)

Basic Information

Formula
NbPHO5
Alex-ID
agm005290583
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
210.89
ų
Cell a
5.4584
Å
Cell b
5.8006
Å
Cell c
7.5797
Å
α angle
101.60
°
β angle
107.54
°
γ angle
104.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbPHO5
Nb
2.00 · 12.5%
P
2.00 · 12.5%
H
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.3159
eV/atom
Formation energy
-2.2813
eV/atom
Corrected total energy
-123.5210
eV
Raw total energy
-116.4981
eV

Electronic Structure

Indirect band gap
0.0980
eV
Direct band gap
0.3922
eV
DOS at Fermi level
2.2659
Total magnetisation
2.0137
μB

Additional Information

Prototype ID

ABCD5_311_spg2

Decomposition

NbP NbPO5 H2O

Computed at

2023-05-07 04:33:19.063771

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: agm005290583).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005290583
data_agm005290583
_cell_length_a     5.45845
_cell_length_b     5.80064
_cell_length_c     7.57972
_cell_angle_alpha  101.60231
_cell_angle_beta   107.54488
_cell_angle_gamma  104.82623
_cell_volume       210.88961
_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 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  P1 P 0.31029 0.53958 0.88261 1.00000
  P2 P 0.68971 0.46042 0.11739 1.00000
  H1 H 0.51668 0.94221 0.64444 1.00000
  H2 H 0.48332 0.05779 0.35556 1.00000
  O1 O 0.87466 0.95936 0.72375 1.00000
  O2 O 0.66988 0.05982 0.36997 1.00000
  O3 O 0.19709 0.39603 0.67353 1.00000
  O4 O 0.65230 0.64860 0.97359 1.00000
  O5 O 0.79714 0.27050 0.03835 1.00000
  O6 O 0.20286 0.72950 0.96165 1.00000
  O7 O 0.34770 0.35140 0.02641 1.00000
  O8 O 0.80291 0.60397 0.32647 1.00000
  O9 O 0.33012 0.94018 0.63003 1.00000
  O10 O 0.12534 0.04064 0.27625 1.00000
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