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LiCePCO7

Alexandria ALEX

Alex-ID: agm005277734 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
LiCePCO7
Alex-ID
agm005277734
Elements
5
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
291.67
ų
Cell a
7.0274
Å
Cell b
4.4459
Å
Cell c
9.5963
Å
α angle
76.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCePCO7
Li
2.00 · 9.1%
Ce
2.00 · 9.1%
P
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-2.7704
eV/atom
Corrected total energy
-175.3262
eV
Raw total energy
-165.4941
eV

Electronic Structure

Indirect band gap
1.0388
eV
Direct band gap
1.0468
eV
DOS at Fermi level
-0.1015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE7_46_spg4

Decomposition

Li2CO3 Ce2P2O9 CO2

Computed at

2023-05-09 03:20:47.874662

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: agm005277734).

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 agm005277734
data_agm005277734
_cell_length_a     7.02740
_cell_length_b     4.44592
_cell_length_c     9.59632
_cell_angle_alpha  76.60775
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.66733
_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
  Li1 Li 0.38863 0.69777 0.77696 1.00000
  Li2 Li 0.88863 0.30223 0.22304 1.00000
  Ce1 Ce 0.77662 0.16824 0.68667 1.00000
  Ce2 Ce 0.27662 0.83176 0.31333 1.00000
  P1 P 0.27637 0.29374 0.59065 1.00000
  P2 P 0.77637 0.70626 0.40935 1.00000
  C1 C 0.73541 0.38927 0.94339 1.00000
  C2 C 0.23541 0.61073 0.05661 1.00000
  O1 O 0.22648 0.55150 0.93670 1.00000
  O2 O 0.81292 0.13275 0.92072 1.00000
  O3 O 0.66932 0.57271 0.82312 1.00000
  O4 O 0.09124 0.15944 0.66657 1.00000
  O5 O 0.44895 0.13625 0.67974 1.00000
  O6 O 0.78443 0.73875 0.56773 1.00000
  O7 O 0.28748 0.64708 0.57437 1.00000
  O8 O 0.78748 0.35292 0.42563 1.00000
  O9 O 0.28443 0.26125 0.43227 1.00000
  O10 O 0.94895 0.86375 0.32026 1.00000
  O11 O 0.59124 0.84056 0.33343 1.00000
  O12 O 0.16932 0.42729 0.17688 1.00000
  O13 O 0.31292 0.86725 0.07928 1.00000
  O14 O 0.72648 0.44850 0.06330 1.00000
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