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Ce5(PaSe6)2

Alexandria ALEX

Alex-ID: agm003370004 · Space group: C2/m (#12)

Basic Information

Formula
Ce5(PaSe6)2
Alex-ID
agm003370004
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
581.26
ų
Cell a
7.7873
Å
Cell b
9.0885
Å
Cell c
9.5260
Å
α angle
105.69
°
β angle
90.00
°
γ angle
115.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(PaSe6)2
Ce
5.00 · 26.3%
Pa
2.00 · 10.5%
Se
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
-1.6012
eV/atom
Corrected total energy
-120.9773
eV
Raw total energy
-120.9772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
43.0642
Total magnetisation
1.9901
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Ce2PaSe5 Ce3Se5 Ce2PaSe6

Computed at

2022-02-08 12:46:37.961957

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: agm003370004).

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 agm003370004
data_agm003370004
_cell_length_a     7.78728
_cell_length_b     9.08852
_cell_length_c     9.52596
_cell_angle_alpha  105.69243
_cell_angle_beta   90.00000
_cell_angle_gamma  115.36688
_cell_volume       581.26193
_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 0.29519 0.59038 0.63788 1.00000
  Ce2 Ce 0.31310 0.62619 0.17613 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.68690 0.37381 0.82387 1.00000
  Ce5 Ce 0.70481 0.40962 0.36212 1.00000
  Pa1 Pa 0.73968 0.00000 1.00000 1.00000
  Pa2 Pa 0.26032 1.00000 0.00000 1.00000
  Se1 Se 0.99140 0.98279 0.19426 1.00000
  Se2 Se 0.09211 0.64781 0.90693 1.00000
  Se3 Se 0.55570 0.64781 0.90693 1.00000
  Se4 Se 0.10169 0.70165 0.43601 1.00000
  Se5 Se 0.59996 0.70165 0.43601 1.00000
  Se6 Se 0.49710 0.99421 0.77188 1.00000
  Se7 Se 0.50290 0.00579 0.22812 1.00000
  Se8 Se 0.89831 0.29835 0.56399 1.00000
  Se9 Se 0.40004 0.29835 0.56399 1.00000
  Se10 Se 0.90789 0.35219 0.09307 1.00000
  Se11 Se 0.44430 0.35219 0.09307 1.00000
  Se12 Se 0.00860 0.01721 0.80574 1.00000
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