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NbVP2(O4F)2

Alexandria ALEX

Alex-ID: agm011150892 · Space group: P-1 (#2)

Basic Information

Formula
NbVP2(O4F)2
Alex-ID
agm011150892
Elements
5
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
187.37
ų
Cell a
5.2821
Å
Cell b
5.2859
Å
Cell c
7.5888
Å
α angle
109.00
°
β angle
109.57
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbVP2(O4F)2
Nb
1.00 · 7.1%
V
1.00 · 7.1%
P
2.00 · 14.3%
O
8.00 · 57.1%
F
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-2.8904
eV/atom
Corrected total energy
-112.9801
eV
Raw total energy
-105.6798
eV

Electronic Structure

Indirect band gap
1.8099
eV
Direct band gap
1.8242
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D2E8_1_spg2

Decomposition

Nb3V(PO4)6 VF3

Computed at

2025-01-21 16:19:55

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: agm011150892).

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 agm011150892
data_agm011150892
_cell_length_a     5.28210
_cell_length_b     5.28593
_cell_length_c     7.58878
_cell_angle_alpha  109.00438
_cell_angle_beta   109.57224
_cell_angle_gamma  89.94082
_cell_volume       187.36663
_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 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  P1 P 0.88059 0.61800 0.26206 1.00000
  P2 P 0.11941 0.38200 0.73794 1.00000
  O1 O 0.86420 0.81766 0.14578 1.00000
  O2 O 0.13580 0.18234 0.85422 1.00000
  O3 O 0.16281 0.66734 0.41973 1.00000
  O4 O 0.83719 0.33266 0.58027 1.00000
  O5 O 0.65294 0.65391 0.34393 1.00000
  O6 O 0.34706 0.34609 0.65607 1.00000
  O7 O 0.16208 0.67442 0.89668 1.00000
  O8 O 0.83792 0.32558 0.10332 1.00000
  F1 F 0.66732 0.84384 0.75858 1.00000
  F2 F 0.33268 0.15616 0.24142 1.00000
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