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Ce4P3O2

Alexandria ALEX

Alex-ID: agm005643486 · Space group: C2/m (#12)

Basic Information

Formula
Ce4P3O2
Alex-ID
agm005643486
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.98
ų
Cell a
3.9633
Å
Cell b
6.7258
Å
Cell c
7.7375
Å
α angle
75.35
°
β angle
75.16
°
γ angle
72.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4P3O2
Ce
4.00 · 44.4%
P
3.00 · 33.3%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-2.2591
eV/atom
Corrected total energy
-70.2137
eV
Raw total energy
-68.8091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
16.5986
Total magnetisation
2.6927
μB

Additional Information

Prototype ID

A2B3C4_532_spg12

Decomposition

Ce2PO2 CeP

Computed at

2023-06-27 20:42:29.677209

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: agm005643486).

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 agm005643486
data_agm005643486
_cell_length_a     3.96331
_cell_length_b     6.72580
_cell_length_c     7.73750
_cell_angle_alpha  75.35018
_cell_angle_beta   75.16061
_cell_angle_gamma  72.86437
_cell_volume       186.97636
_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 0.31379 0.26143 0.11099 1.00000
  Ce2 Ce 0.68621 0.73857 0.88901 1.00000
  Ce3 Ce 0.09549 0.19971 0.60932 1.00000
  Ce4 Ce 0.90451 0.80029 0.39068 1.00000
  P1 P 0.38236 0.51573 0.71955 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  P3 P 0.61764 0.48427 0.28045 1.00000
  O1 O 0.31294 0.00841 0.36572 1.00000
  O2 O 0.68706 0.99159 0.63428 1.00000
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