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Ce6As3PSe2

Alexandria ALEX

Alex-ID: agm051237331 · Space group: C2/m (#12)

Basic Information

Formula
Ce6As3PSe2
Alex-ID
agm051237331
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.90
ų
Cell a
7.2792
Å
Cell b
7.2792
Å
Cell c
7.2561
Å
α angle
80.37
°
β angle
99.63
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6As3PSe2
Ce
6.00 · 50.0%
As
3.00 · 25.0%
P
1.00 · 8.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.5865
eV/atom
Corrected total energy
-80.9813
eV
Raw total energy
-80.9813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
33.1050
Total magnetisation
5.1216
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Ce4As3Se Ce2PSe

Computed at

2024-12-09 10:28:36

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: agm051237331).

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 agm051237331
data_agm051237331
_cell_length_a     7.27916
_cell_length_b     7.27916
_cell_length_c     7.25605
_cell_angle_alpha  80.37175
_cell_angle_beta   99.62825
_cell_angle_gamma  60.03241
_cell_volume       313.90168
_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 0.40847 0.91702 0.24918 1.00000
  Ce2 Ce 0.24158 0.75842 0.74930 1.00000
  Ce3 Ce 0.59153 0.08298 0.75082 1.00000
  Ce4 Ce 0.08298 0.59153 0.24918 1.00000
  Ce5 Ce 0.75842 0.24158 0.25070 1.00000
  Ce6 Ce 0.91702 0.40847 0.75082 1.00000
  As1 As 0.16957 0.16957 0.50000 1.00000
  As2 As 0.83043 0.83043 0.50000 1.00000
  As3 As 0.50000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33380 0.33380 0.00000 1.00000
  Se2 Se 0.66620 0.66620 0.00000 1.00000
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