Navigation

HEAS Data Platform · Materials Science Database

Ce2AsP

Alexandria ALEX

Alex-ID: agm005674964 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ce2AsP
Alex-ID
agm005674964
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
202.86
ų
Cell a
5.8777
Å
Cell b
5.8777
Å
Cell c
7.1940
Å
α angle
114.11
°
β angle
114.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2AsP
Ce
4.00 · 50.0%
As
2.00 · 25.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-1.4523
eV/atom
Corrected total energy
-55.4731
eV
Raw total energy
-55.4731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7658
Total magnetisation
2.6032
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

CeAs CeP

Computed at

2023-07-13 07:40:40.872729

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: agm005674964).

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 agm005674964
data_agm005674964
_cell_length_a     5.87774
_cell_length_b     5.87774
_cell_length_c     7.19397
_cell_angle_alpha  114.11181
_cell_angle_beta   114.11182
_cell_angle_gamma  90.00000
_cell_volume       202.86172
_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 0.75391 0.75391 0.50783 1.00000
  Ce2 Ce 0.50391 0.00391 0.00783 1.00000
  Ce3 Ce 0.24609 0.24609 0.49217 1.00000
  Ce4 Ce 0.99609 0.49609 0.99217 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  P1 P 0.75000 0.25000 0.50000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
Get direct link