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Ce6P5Se

Alexandria ALEX

Alex-ID: agm003676563 · Space group: C2/m (#12)

Basic Information

Formula
Ce6P5Se
Alex-ID
agm003676563
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.00
ų
Cell a
7.1213
Å
Cell b
7.1240
Å
Cell c
7.1226
Å
α angle
59.99
°
β angle
80.40
°
γ angle
70.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6P5Se
Ce
6.00 · 50.0%
P
5.00 · 41.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5678
eV/atom
Corrected total energy
-84.9569
eV
Raw total energy
-84.9569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
27.5184
Total magnetisation
4.1041
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

Ce6P5Se

Computed at

2022-04-10 01:33:19.590319

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: agm003676563).

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 agm003676563
data_agm003676563
_cell_length_a     7.12133
_cell_length_b     7.12403
_cell_length_c     7.12258
_cell_angle_alpha  59.99324
_cell_angle_beta   80.39877
_cell_angle_gamma  70.51795
_cell_volume       294.99853
_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 0.74547 0.08490 0.34017 1.00000
  Ce2 Ce 0.25453 0.57493 0.34017 1.00000
  Ce3 Ce 0.25375 0.25559 0.00000 1.00000
  Ce4 Ce 0.74625 0.74441 0.00000 1.00000
  Ce5 Ce 0.74547 0.42507 0.65983 1.00000
  Ce6 Ce 0.25453 0.91510 0.65983 1.00000
  P1 P 0.50000 0.16434 0.67132 1.00000
  P2 P 0.00000 0.33305 0.33390 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  P4 P 0.00000 0.66695 0.66610 1.00000
  P5 P 0.50000 0.83566 0.32868 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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