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CeP2(HO3)2

Alexandria ALEX

Alex-ID: agm002153151 · Space group: P-3 (#147)

Basic Information

Formula
CeP2(HO3)2
Alex-ID
agm002153151
Elements
4
Sites
11
Space group
P-3 (#147)
Crystal system
trigonal
Volume
170.74
ų
Cell a
5.7428
Å
Cell b
5.7427
Å
Cell c
5.9781
Å
α angle
90.01
°
β angle
90.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeP2(HO3)2
P
2.00 · 18.2%
O
6.00 · 54.5%
Ce
1.00 · 9.1%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-2.5324
eV/atom
Corrected total energy
-80.8391
eV
Raw total energy
-76.6254
eV

Electronic Structure

Indirect band gap
1.4048
eV
Direct band gap
1.4054
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_6_spg147

Decomposition

PH3O4 CePO4 P H2O

Computed at

2018-06-13 11:01:26

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: agm002153151).

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 agm002153151
data_agm002153151
_cell_length_a     5.74285
_cell_length_b     5.74275
_cell_length_c     5.97806
_cell_angle_alpha  90.00985
_cell_angle_beta   90.00819
_cell_angle_gamma  59.99769
_cell_volume       170.73706
_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
  P1 P 0.66668 0.66668 0.28546 1.00000
  P2 P 0.33332 0.33332 0.71454 1.00000
  O1 O 0.84680 0.78061 0.21125 1.00000
  O2 O 0.37258 0.84683 0.21125 1.00000
  O3 O 0.78065 0.37257 0.21125 1.00000
  O4 O 0.15320 0.21939 0.78875 1.00000
  O5 O 0.62742 0.15317 0.78875 1.00000
  O6 O 0.21935 0.62743 0.78875 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  H1 H 0.66660 0.66662 0.52086 1.00000
  H2 H 0.33340 0.33338 0.47914 1.00000
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