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Pa2Se3N

Alexandria ALEX

Alex-ID: agm005691956 · Space group: C2/m (#12)

Basic Information

Formula
Pa2Se3N
Alex-ID
agm005691956
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.67
ų
Cell a
3.9666
Å
Cell b
8.1683
Å
Cell c
10.9207
Å
α angle
100.89
°
β angle
90.00
°
γ angle
104.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Se3N
Pa
4.00 · 33.3%
Se
6.00 · 50.0%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
-1.5405
eV/atom
Corrected total energy
-93.3296
eV
Raw total energy
-93.3296
eV

Electronic Structure

Indirect band gap
0.1726
eV
Direct band gap
0.2101
eV
DOS at Fermi level
3.0069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1329_spg12

Decomposition

PaSe2 PaSeN

Computed at

2023-08-24 03:11:01.525112

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: agm005691956).

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 agm005691956
data_agm005691956
_cell_length_a     3.96656
_cell_length_b     8.16827
_cell_length_c     10.92067
_cell_angle_alpha  100.88537
_cell_angle_beta   90.00001
_cell_angle_gamma  104.05202
_cell_volume       336.67392
_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 0.07727 0.15454 0.74822 1.00000
  Pa2 Pa 0.92273 0.84546 0.25178 1.00000
  Pa3 Pa 0.39828 0.79655 0.54335 1.00000
  Pa4 Pa 0.60172 0.20345 0.45665 1.00000
  Se1 Se 0.89947 0.79894 0.73387 1.00000
  Se2 Se 0.10053 0.20106 0.26613 1.00000
  Se3 Se 0.37048 0.74096 0.07948 1.00000
  Se4 Se 0.62952 0.25904 0.92052 1.00000
  Se5 Se 0.20988 0.41977 0.61137 1.00000
  Se6 Se 0.79012 0.58023 0.38863 1.00000
  N1 N 0.53973 0.07946 0.62638 1.00000
  N2 N 0.46027 0.92054 0.37362 1.00000
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