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UPaSe2N

Alexandria ALEX

Alex-ID: agm004991237 · Space group: P4/nmm (#129)

Basic Information

Formula
UPaSe2N
Alex-ID
agm004991237
Elements
4
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
211.58
ų
Cell a
3.9279
Å
Cell b
3.9279
Å
Cell c
13.7135
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPaSe2N
U
2.00 · 20.0%
Pa
2.00 · 20.0%
Se
4.00 · 40.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-1.5200
eV/atom
Corrected total energy
-86.6410
eV
Raw total energy
-86.6410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
11.1807
Total magnetisation
5.4985
μB

Additional Information

Prototype ID

ABCD2_1681_spg129

Decomposition

U2Se3 PaSeN U2Se

Computed at

2022-07-04 20:10:24.669980

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: agm004991237).

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 agm004991237
data_agm004991237
_cell_length_a     3.92794
_cell_length_b     3.92794
_cell_length_c     13.71352
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.58168
_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
  U1 U 0.50000 0.00000 0.08973 1.00000
  U2 U 0.00000 0.50000 0.91027 1.00000
  Pa1 Pa 0.50000 0.00000 0.58730 1.00000
  Pa2 Pa 0.00000 0.50000 0.41270 1.00000
  Se1 Se 0.00000 0.50000 0.69273 1.00000
  Se2 Se 0.00000 0.50000 0.12422 1.00000
  Se3 Se 0.50000 0.00000 0.87578 1.00000
  Se4 Se 0.50000 0.00000 0.30727 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.50000 0.50000 0.50000 1.00000
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