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LiCeAs2O7

Alexandria ALEX

Alex-ID: agm002159489 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
LiCeAs2O7
Alex-ID
agm002159489
Elements
4
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
156.96
ų
Cell a
4.9988
Å
Cell b
5.7565
Å
Cell c
5.7549
Å
α angle
106.00
°
β angle
95.73
°
γ angle
95.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCeAs2O7
As
2.00 · 18.2%
O
7.00 · 63.6%
Ce
1.00 · 9.1%
Li
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1037
eV/atom
Formation energy
-2.3383
eV/atom
Corrected total energy
-77.5760
eV
Raw total energy
-72.6599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0558
eV
DOS at Fermi level
3.8125
Total magnetisation
0.9693
μB

Additional Information

Prototype ID

ABC2D7_0_spg5

Decomposition

Li3AsO4 CeO2 LiCe2(AsO4)3 As2O3

Computed at

2023-03-26 04:39:09.316202

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: agm002159489).

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 agm002159489
data_agm002159489
_cell_length_a     4.99876
_cell_length_b     5.75649
_cell_length_c     5.75492
_cell_angle_alpha  105.99919
_cell_angle_beta   95.73436
_cell_angle_gamma  95.77404
_cell_volume       156.96060
_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
  As1 As 0.90878 0.18604 0.27398 1.00000
  As2 As 0.09119 0.72610 0.81409 1.00000
  O1 O 0.21482 0.34917 0.41317 1.00000
  O2 O 0.71089 0.06965 0.45317 1.00000
  O3 O 0.99940 0.89570 0.10409 1.00000
  O4 O 0.27169 0.89759 0.66887 1.00000
  O5 O 0.72848 0.33121 0.10245 1.00000
  O6 O 0.78546 0.58653 0.65058 1.00000
  O7 O 0.28912 0.54715 0.93055 1.00000
  Ce1 Ce 0.50027 0.66368 0.33633 1.00000
  Li1 Li 0.49989 0.27153 0.72836 1.00000
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