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CsPa5N8

Alexandria ALEX

Alex-ID: agm006116364 · Space group: C2/m (#12)

Basic Information

Formula
CsPa5N8
Alex-ID
agm006116364
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.57
ų
Cell a
3.5885
Å
Cell b
8.4129
Å
Cell c
9.1423
Å
α angle
106.11
°
β angle
101.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPa5N8
Cs
1.00 · 7.1%
Pa
5.00 · 35.7%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1857
eV/atom
Formation energy
-1.6095
eV/atom
Corrected total energy
-134.5024
eV
Raw total energy
-134.5023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
6.9865
Total magnetisation
0.7368
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

Pa7N12 Pa2N3 Cs

Computed at

2023-08-11 05:53:28.858243

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: agm006116364).

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 agm006116364
data_agm006116364
_cell_length_a     3.58850
_cell_length_b     8.41288
_cell_length_c     9.14227
_cell_angle_alpha  106.11157
_cell_angle_beta   101.31828
_cell_angle_gamma  90.00000
_cell_volume       259.56966
_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
  Cs1 Cs 0.49985 0.50010 0.99970 1.00000
  Pa1 Pa 0.29946 0.68096 0.59893 1.00000
  Pa2 Pa 0.70056 0.31903 0.40112 1.00000
  Pa3 Pa 0.34101 0.08265 0.68201 1.00000
  Pa4 Pa 0.65900 0.91728 0.31800 1.00000
  Pa5 Pa 0.00002 0.00003 0.00003 1.00000
  N1 N 0.22386 0.13607 0.44772 1.00000
  N2 N 0.77615 0.86390 0.55231 1.00000
  N3 N 0.18727 0.46867 0.37453 1.00000
  N4 N 0.81278 0.53131 0.62557 1.00000
  N5 N 0.08175 0.83269 0.16349 1.00000
  N6 N 0.91825 0.16730 0.83650 1.00000
  N7 N 0.41940 0.89685 0.83879 1.00000
  N8 N 0.58064 0.10315 0.16128 1.00000
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