Navigation

HEAS Data Platform · Materials Science Database

Ce3As3P

Alexandria ALEX

Alex-ID: agm003545449 · Space group: C2/m (#12)

Basic Information

Formula
Ce3As3P
Alex-ID
agm003545449
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.72
ų
Cell a
7.5392
Å
Cell b
7.5378
Å
Cell c
7.4232
Å
α angle
90.63
°
β angle
90.60
°
γ angle
116.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3As3P
Ce
6.00 · 42.9%
As
6.00 · 42.9%
P
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2682
eV/atom
Formation energy
-1.0060
eV/atom
Corrected total energy
-88.4041
eV
Raw total energy
-88.4041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
22.6457
Total magnetisation
2.3821
μB

Additional Information

Prototype ID

AB3C3_304_spg12

Decomposition

Ce3As4 CeAsP CeP

Computed at

2022-04-04 05:56:51.063932

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: agm003545449).

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 agm003545449
data_agm003545449
_cell_length_a     7.53924
_cell_length_b     7.53778
_cell_length_c     7.42316
_cell_angle_alpha  90.63277
_cell_angle_beta   90.60180
_cell_angle_gamma  116.72144
_cell_volume       376.71991
_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 0.90951 0.90942 0.23367 1.00000
  Ce2 Ce 0.85729 0.50414 0.73350 1.00000
  Ce3 Ce 0.50407 0.85719 0.73331 1.00000
  Ce4 Ce 0.14271 0.49586 0.26650 1.00000
  Ce5 Ce 0.49593 0.14281 0.26669 1.00000
  Ce6 Ce 0.09049 0.09058 0.76633 1.00000
  As1 As 0.57093 0.57111 0.36033 1.00000
  As2 As 0.16898 0.83095 0.49999 1.00000
  As3 As 0.83102 0.16905 0.50001 1.00000
  As4 As 0.20279 0.79717 0.99995 1.00000
  As5 As 0.79721 0.20283 0.00005 1.00000
  As6 As 0.42907 0.42889 0.63967 1.00000
  P1 P 0.75828 0.75842 0.90628 1.00000
  P2 P 0.24172 0.24158 0.09372 1.00000
Get direct link