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Ce2P2O

Alexandria ALEX

Alex-ID: agm003397352 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2P2O
Alex-ID
agm003397352
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
208.24
ų
Cell a
4.0940
Å
Cell b
6.8959
Å
Cell c
7.6548
Å
α angle
90.00
°
β angle
105.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2P2O
Ce
4.00 · 40.0%
P
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-2.0370
eV/atom
Corrected total energy
-75.6613
eV
Raw total energy
-74.2567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
18.1053
Total magnetisation
2.8726
μB

Additional Information

Prototype ID

AB2C2_1227_spg36

Decomposition

Ce3P4 CeP2 Ce2PO2

Computed at

2022-02-11 11:16:32.079548

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: agm003397352).

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 agm003397352
data_agm003397352
_cell_length_a     4.09401
_cell_length_b     6.89588
_cell_length_c     7.65482
_cell_angle_alpha  90.00000
_cell_angle_beta   105.51045
_cell_angle_gamma  90.00000
_cell_volume       208.23906
_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 0.46180 0.38777 0.92360 1.00000
  Ce2 Ce 0.82628 0.02980 0.65257 1.00000
  Ce3 Ce 0.17372 0.52980 0.34743 1.00000
  Ce4 Ce 0.53820 0.88777 0.07640 1.00000
  P1 P 0.93831 0.68032 0.87662 1.00000
  P2 P 0.82124 0.46562 0.64248 1.00000
  P3 P 0.17876 0.96562 0.35752 1.00000
  P4 P 0.06169 0.18032 0.12338 1.00000
  O1 O 0.39702 0.07086 0.79404 1.00000
  O2 O 0.60298 0.57086 0.20596 1.00000
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