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Ce2PaSe3

Alexandria ALEX

Alex-ID: agm033586532 · Space group: Immm (#71)

Basic Information

Formula
Ce2PaSe3
Alex-ID
agm033586532
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
151.14
ų
Cell a
7.1994
Å
Cell b
7.1994
Å
Cell c
7.1994
Å
α angle
146.67
°
β angle
131.95
°
γ angle
59.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PaSe3
Ce
2.00 · 33.3%
Pa
1.00 · 16.7%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-1.5956
eV/atom
Corrected total energy
-41.4116
eV
Raw total energy
-41.4116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
15.2390
Total magnetisation
1.8339
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

PaSe CeSe

Computed at

2025-04-13 17:45:48

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: agm033586532).

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 agm033586532
data_agm033586532
_cell_length_a     7.19938
_cell_length_b     7.19938
_cell_length_c     7.19938
_cell_angle_alpha  146.66565
_cell_angle_beta   131.94940
_cell_angle_gamma  59.73819
_cell_volume       151.14314
_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
  Ce1 Ce 0.16878 0.66878 0.50000 1.00000
  Ce2 Ce 0.83122 0.33122 0.50000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.33732 0.33732 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.66268 0.66268 0.00000 1.00000
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