Ce(PO3)3

Alexandria ALEX

Alex-ID: agm022387809 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Ce(PO3)3

Alex-ID

agm022387809

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

434.07

Å³

Cell a

8.1788

Cell b

8.1788

Cell c

10.5222

α angle

56.51

β angle

123.49

γ angle

128.77

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0025

eV/atom

Formation energy

-2.9646

eV/atom

Corrected total energy

-210.6555

Raw total energy

-198.0143

Electronic Structure

Indirect band gap

0.3335

Direct band gap

0.3335

DOS at Fermi level

4.0336

Total magnetisation

2.0008

μB

Additional Information

Prototype ID

AB3C9_33_spg9

Decomposition

Ce(PO3)3

Computed at

2024-12-01 04:44:05.449580

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: agm022387809).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm022387809
data_agm022387809
_cell_length_a     8.17884
_cell_length_b     8.17884
_cell_length_c     10.52217
_cell_angle_alpha  56.51409
_cell_angle_beta   123.48591
_cell_angle_gamma  128.76912
_cell_volume       434.06686
_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 0.20955 0.30111 0.25194 1.00000
  Ce2 Ce 0.69889 0.79045 0.75194 1.00000
  P1 P 0.18610 0.62021 0.40192 1.00000
  P2 P 0.37979 0.81390 0.90192 1.00000
  P3 P 0.80138 0.38477 0.50953 1.00000
  P4 P 0.61523 0.19862 0.00953 1.00000
  P5 P 0.98560 0.77940 0.59388 1.00000
  P6 P 0.22060 0.01440 0.09388 1.00000
  O1 O 0.93266 0.51669 0.38518 1.00000
  O2 O 0.48331 0.06734 0.88518 1.00000
  O3 O 0.93186 0.54012 0.61606 1.00000
  O4 O 0.45988 0.06814 0.11606 1.00000
  O5 O 0.13830 0.78047 0.77558 1.00000
  O6 O 0.21953 0.86170 0.27558 1.00000
  O7 O 0.19290 0.49335 0.34455 1.00000
  O8 O 0.50665 0.80710 0.84455 1.00000
  O9 O 0.33842 0.64876 0.56391 1.00000
  O10 O 0.35124 0.66158 0.06391 1.00000
  O11 O 0.57469 0.36761 0.40992 1.00000
  O12 O 0.63239 0.42531 0.90992 1.00000
  O13 O 0.82088 0.17551 0.62058 1.00000
  O14 O 0.82449 0.17912 0.12058 1.00000
  O15 O 0.10837 0.95805 0.47441 1.00000
  O16 O 0.04195 0.89163 0.97441 1.00000
  O17 O 0.78570 0.77288 0.57505 1.00000
  O18 O 0.22712 0.21430 0.07505 1.00000

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