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CePa7As8

Alexandria ALEX

Alex-ID: agm045669012 · Space group: Fm-3m (#225)

Basic Information

Formula
CePa7As8
Alex-ID
agm045669012
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
392.03
ų
Cell a
8.2151
Å
Cell b
8.2151
Å
Cell c
8.2151
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePa7As8
Ce
1.00 · 6.3%
Pa
7.00 · 43.8%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-1.1037
eV/atom
Corrected total energy
-127.2798
eV
Raw total energy
-127.2798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.2274
Total magnetisation
0.1789
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

CePa4As5 PaAs

Computed at

2025-02-04 08:03:49

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: agm045669012).

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 agm045669012
data_agm045669012
_cell_length_a     8.21506
_cell_length_b     8.21506
_cell_length_c     8.21506
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       392.02848
_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 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.00000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.00000 1.00000
  Pa4 Pa 0.50000 0.50000 0.00000 1.00000
  Pa5 Pa 0.50000 0.00000 0.50000 1.00000
  Pa6 Pa 0.00000 0.00000 0.50000 1.00000
  Pa7 Pa 0.50000 0.00000 0.00000 1.00000
  As1 As 0.74829 0.74829 0.25171 1.00000
  As2 As 0.25171 0.74829 0.25171 1.00000
  As3 As 0.25000 0.25000 0.25000 1.00000
  As4 As 0.25171 0.74829 0.74829 1.00000
  As5 As 0.74829 0.25171 0.25171 1.00000
  As6 As 0.75000 0.75000 0.75000 1.00000
  As7 As 0.74829 0.25171 0.74829 1.00000
  As8 As 0.25171 0.25171 0.74829 1.00000
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