LiCe2(AsO4)3
Alexandria ALEXAlex-ID: agm010146296 · Space group: P2_1/c (#14)
Basic Information
Formula
LiCe2(AsO4)3
Alex-ID
agm010146296
Elements
4
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,275.04
ų
Cell a
9.7669
Å
Cell b
9.6752
Å
Cell c
16.5381
Å
α angle
54.67
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiCe2(AsO4)3
Li
4.00 · 5.6%
Ce
8.00 · 11.1%
As
12.00 · 16.7%
O
48.00 · 66.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.5313
eV/atom
Corrected total energy
-531.2778
eV
Raw total energy
-497.5678
eV
Electronic Structure
Indirect band gap
1.6684
eV
Direct band gap
1.6684
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0002
μB
Additional Information
Prototype ID
AB2C3D12_2_spg14
Decomposition
LiCe2(AsO4)3
Computed at
2024-10-09 15:57:09.175962
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: agm010146296).
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 agm010146296
data_agm010146296
_cell_length_a 9.76686
_cell_length_b 9.67521
_cell_length_c 16.53815
_cell_angle_alpha 54.67342
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1275.03673
_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 0.73074 0.03042 0.18305 1.00000
Li2 Li 0.76926 0.03042 0.68305 1.00000
Li3 Li 0.26926 0.96958 0.81695 1.00000
Li4 Li 0.23074 0.96958 0.31695 1.00000
Ce1 Ce 0.52000 0.62566 0.12388 1.00000
Ce2 Ce 0.98000 0.62566 0.62388 1.00000
Ce3 Ce 0.48000 0.37434 0.87612 1.00000
Ce4 Ce 0.02000 0.37434 0.37612 1.00000
Ce5 Ce 0.95283 0.85940 0.88895 1.00000
Ce6 Ce 0.54717 0.85940 0.38895 1.00000
Ce7 Ce 0.04717 0.14060 0.11105 1.00000
Ce8 Ce 0.45283 0.14060 0.61105 1.00000
As1 As 0.87175 0.76212 0.14486 1.00000
As2 As 0.62825 0.76212 0.64486 1.00000
As3 As 0.12825 0.23788 0.85514 1.00000
As4 As 0.37175 0.23788 0.35514 1.00000
As5 As 0.75073 0.44878 0.01493 1.00000
As6 As 0.74927 0.44878 0.51493 1.00000
As7 As 0.24927 0.55122 0.98507 1.00000
As8 As 0.25073 0.55122 0.48507 1.00000
As9 As 0.59278 0.02607 0.85430 1.00000
As10 As 0.90722 0.02607 0.35430 1.00000
As11 As 0.40722 0.97393 0.14570 1.00000
As12 As 0.09278 0.97393 0.64570 1.00000
O1 O 0.55095 0.85097 0.96890 1.00000
O2 O 0.94905 0.85097 0.46890 1.00000
O3 O 0.44905 0.14903 0.03110 1.00000
O4 O 0.05095 0.14903 0.53110 1.00000
O5 O 0.90766 0.84081 0.02292 1.00000
O6 O 0.59234 0.84081 0.52292 1.00000
O7 O 0.09234 0.15919 0.97708 1.00000
O8 O 0.40766 0.15919 0.47708 1.00000
O9 O 0.74616 0.99026 0.81688 1.00000
O10 O 0.75384 0.99026 0.31688 1.00000
O11 O 0.25384 0.00974 0.18312 1.00000
O12 O 0.24616 0.00974 0.68312 1.00000
O13 O 0.96440 0.94882 0.72560 1.00000
O14 O 0.53560 0.94882 0.22560 1.00000
O15 O 0.03560 0.05118 0.27440 1.00000
O16 O 0.46440 0.05118 0.77440 1.00000
O17 O 0.86966 0.60870 0.95213 1.00000
O18 O 0.63034 0.60870 0.45213 1.00000
O19 O 0.13034 0.39130 0.04787 1.00000
O20 O 0.36966 0.39130 0.54787 1.00000
O21 O 0.16762 0.74508 0.91210 1.00000
O22 O 0.33238 0.74508 0.41210 1.00000
O23 O 0.83238 0.25492 0.08790 1.00000
O24 O 0.66762 0.25492 0.58790 1.00000
O25 O 0.70389 0.70326 0.16975 1.00000
O26 O 0.79611 0.70326 0.66975 1.00000
O27 O 0.29611 0.29674 0.83025 1.00000
O28 O 0.20389 0.29674 0.33025 1.00000
O29 O 0.34535 0.55119 0.07119 1.00000
O30 O 0.15465 0.55119 0.57119 1.00000
O31 O 0.65465 0.44881 0.92881 1.00000
O32 O 0.84535 0.44881 0.42881 1.00000
O33 O 0.48097 0.40054 0.28017 1.00000
O34 O 0.01903 0.40054 0.78017 1.00000
O35 O 0.51903 0.59946 0.71983 1.00000
O36 O 0.98097 0.59946 0.21983 1.00000
O37 O 0.10592 0.07553 0.84114 1.00000
O38 O 0.39408 0.07553 0.34114 1.00000
O39 O 0.89408 0.92447 0.15886 1.00000
O40 O 0.60592 0.92447 0.65886 1.00000
O41 O 0.65536 0.47628 0.09092 1.00000
O42 O 0.84464 0.47628 0.59092 1.00000
O43 O 0.34464 0.52372 0.90908 1.00000
O44 O 0.15536 0.52372 0.40908 1.00000
O45 O 0.39311 0.79760 0.14661 1.00000
O46 O 0.10689 0.79760 0.64661 1.00000
O47 O 0.60689 0.20240 0.85339 1.00000
O48 O 0.89311 0.20240 0.35339 1.00000
