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CePaSe3

Alexandria ALEX

Alex-ID: agm003705682 · Space group: C2/m (#12)

Basic Information

Formula
CePaSe3
Alex-ID
agm003705682
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.30
ų
Cell a
5.7318
Å
Cell b
7.1227
Å
Cell c
9.0000
Å
α angle
107.22
°
β angle
90.00
°
γ angle
113.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePaSe3
Ce
2.00 · 20.0%
Pa
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2320
eV/atom
Formation energy
-1.3645
eV/atom
Corrected total energy
-65.4537
eV
Raw total energy
-65.4537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
19.7752
Total magnetisation
4.7551
μB

Additional Information

Prototype ID

ABC3_928_spg12

Decomposition

CePaSe3

Computed at

2022-05-02 00:48:41.885754

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: agm003705682).

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 agm003705682
data_agm003705682
_cell_length_a     5.73178
_cell_length_b     7.12273
_cell_length_c     8.99998
_cell_angle_alpha  107.22395
_cell_angle_beta   90.00000
_cell_angle_gamma  113.72568
_cell_volume       318.29647
_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 0.38921 0.77842 0.73777 1.00000
  Ce2 Ce 0.61079 0.22158 0.26223 1.00000
  Pa1 Pa 0.13871 0.27742 0.91752 1.00000
  Pa2 Pa 0.86129 0.72258 0.08248 1.00000
  Se1 Se 0.90588 0.81176 0.78943 1.00000
  Se2 Se 0.09412 0.18824 0.21057 1.00000
  Se3 Se 0.62796 0.25592 0.92983 1.00000
  Se4 Se 0.37204 0.74408 0.07017 1.00000
  Se5 Se 0.84102 0.68203 0.37674 1.00000
  Se6 Se 0.15898 0.31797 0.62326 1.00000
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