Navigation

HEAS Data Platform · Materials Science Database

Ce6AsP5

Alexandria ALEX

Alex-ID: agm003677543 · Space group: C2/m (#12)

Basic Information

Formula
Ce6AsP5
Alex-ID
agm003677543
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.96
ų
Cell a
7.1210
Å
Cell b
7.1231
Å
Cell c
7.1225
Å
α angle
60.00
°
β angle
80.40
°
γ angle
70.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6AsP5
Ce
6.00 · 50.0%
As
1.00 · 8.3%
P
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-1.4817
eV/atom
Corrected total energy
-85.0821
eV
Raw total energy
-85.0821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
24.3171
Total magnetisation
3.7411
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

CeAs CeP

Computed at

2022-04-10 01:36:42.103361

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: agm003677543).

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 agm003677543
data_agm003677543
_cell_length_a     7.12104
_cell_length_b     7.12307
_cell_length_c     7.12247
_cell_angle_alpha  59.99719
_cell_angle_beta   80.40196
_cell_angle_gamma  70.52219
_cell_volume       294.96170
_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 0.74708 0.08435 0.33819 1.00000
  Ce2 Ce 0.25292 0.57746 0.33819 1.00000
  Ce3 Ce 0.25252 0.25403 0.00000 1.00000
  Ce4 Ce 0.74748 0.74597 0.00000 1.00000
  Ce5 Ce 0.74708 0.42254 0.66181 1.00000
  Ce6 Ce 0.25292 0.91565 0.66181 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.16507 0.66986 1.00000
  P2 P 0.00000 0.33318 0.33364 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  P4 P 0.00000 0.66682 0.66636 1.00000
  P5 P 0.50000 0.83493 0.33014 1.00000
Get direct link