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PaNb4O12

Alexandria ALEX

Alex-ID: agm006007652 · Space group: I4/mmm (#139)

Basic Information

Formula
PaNb4O12
Alex-ID
agm006007652
Elements
3
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
239.44
ų
Cell a
6.7780
Å
Cell b
6.7780
Å
Cell c
6.7780
Å
α angle
111.64
°
β angle
108.40
°
γ angle
108.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaNb4O12
Pa
1.00 · 5.9%
Nb
4.00 · 23.5%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-3.1799
eV/atom
Corrected total energy
-163.3341
eV
Raw total energy
-154.9066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_83_spg139

Decomposition

Nb12O29 NbO2 PaNbO5

Computed at

2023-08-09 12:03:03.365310

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: agm006007652).

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 agm006007652
data_agm006007652
_cell_length_a     6.77795
_cell_length_b     6.77795
_cell_length_c     6.77795
_cell_angle_alpha  111.63973
_cell_angle_beta   108.40292
_cell_angle_gamma  108.39301
_cell_volume       239.44460
_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
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Nb4 Nb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.73788 0.18518 0.92306 1.00000
  O2 O 0.26232 0.57717 0.31485 1.00000
  O3 O 0.26232 0.94747 0.68515 1.00000
  O4 O 0.49999 0.70646 0.79354 1.00000
  O5 O 0.08708 0.29354 0.79354 1.00000
  O6 O 0.26212 0.18518 0.44730 1.00000
  O7 O 0.73788 0.81482 0.55270 1.00000
  O8 O 0.50001 0.29354 0.20646 1.00000
  O9 O 0.91292 0.70646 0.20646 1.00000
  O10 O 0.73768 0.05253 0.31485 1.00000
  O11 O 0.73768 0.42283 0.68515 1.00000
  O12 O 0.26212 0.81482 0.07694 1.00000
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