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Pa3Sb(NO3)2

Alexandria ALEX

Alex-ID: agm004662001 · Space group: C2/m (#12)

Basic Information

Formula
Pa3Sb(NO3)2
Alex-ID
agm004662001
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.99
ų
Cell a
4.5891
Å
Cell b
7.0641
Å
Cell c
6.7928
Å
α angle
121.33
°
β angle
91.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Sb(NO3)2
Pa
3.00 · 25.0%
Sb
1.00 · 8.3%
N
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3372
eV/atom
Formation energy
-2.8204
eV/atom
Corrected total energy
-112.1173
eV
Raw total energy
-107.9036
eV

Electronic Structure

Indirect band gap
1.7897
eV
Direct band gap
1.9011
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_213_spg12

Decomposition

SbN Pa2O5 PaNO

Computed at

2022-06-28 05:48:47.436507

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: agm004662001).

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 agm004662001
data_agm004662001
_cell_length_a     4.58910
_cell_length_b     7.06412
_cell_length_c     6.79279
_cell_angle_alpha  121.33036
_cell_angle_beta   91.68720
_cell_angle_gamma  90.00000
_cell_volume       187.98643
_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 0.00000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  N1 N 0.27157 0.66282 0.32564 1.00000
  N2 N 0.72843 0.33718 0.67436 1.00000
  O1 O 0.75122 0.34474 0.17598 1.00000
  O2 O 0.24878 0.65526 0.82402 1.00000
  O3 O 0.70741 0.82915 0.65829 1.00000
  O4 O 0.29259 0.17085 0.34171 1.00000
  O5 O 0.24878 0.16877 0.82402 1.00000
  O6 O 0.75122 0.83123 0.17598 1.00000
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