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Cs3LiAs2O7

Alexandria ALEX

Alex-ID: agm020020801 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula
Cs3LiAs2O7
Alex-ID
agm020020801
Elements
4
Sites
26
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
528.25
ų
Cell a
6.1367
Å
Cell b
6.1367
Å
Cell c
15.1431
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3LiAs2O7
Cs
6.00 · 23.1%
Li
2.00 · 7.7%
As
4.00 · 15.4%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-2.0608
eV/atom
Corrected total energy
-150.5598
eV
Raw total energy
-140.7277
eV

Electronic Structure

Indirect band gap
3.5013
eV
Direct band gap
3.5206
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C3D7_17_spg20

Decomposition

Cs5As3O10 Cs4As2O7 Li3AsO4

Computed at

2024-09-04 20:45:29.457072

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: agm020020801).

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 agm020020801
data_agm020020801
_cell_length_a     6.13666
_cell_length_b     6.13666
_cell_length_c     15.14308
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.13120
_cell_volume       528.25223
_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
  Cs1 Cs 0.63733 0.63733 0.50000 1.00000
  Cs2 Cs 0.36267 0.36267 0.00000 1.00000
  Cs3 Cs 0.27820 0.97277 0.62418 1.00000
  Cs4 Cs 0.97277 0.27820 0.37582 1.00000
  Cs5 Cs 0.72180 0.02723 0.12418 1.00000
  Cs6 Cs 0.02723 0.72180 0.87582 1.00000
  Li1 Li 0.50757 0.49243 0.75000 1.00000
  Li2 Li 0.49243 0.50757 0.25000 1.00000
  As1 As 0.94153 0.33581 0.66139 1.00000
  As2 As 0.33581 0.94153 0.33861 1.00000
  As3 As 0.05847 0.66419 0.16139 1.00000
  As4 As 0.66419 0.05847 0.83861 1.00000
  O1 O 0.81628 0.53452 0.68578 1.00000
  O2 O 0.53452 0.81628 0.31422 1.00000
  O3 O 0.18372 0.46548 0.18578 1.00000
  O4 O 0.46548 0.18372 0.81422 1.00000
  O5 O 0.24301 0.45939 0.66130 1.00000
  O6 O 0.45939 0.24301 0.33870 1.00000
  O7 O 0.75699 0.54061 0.16130 1.00000
  O8 O 0.54061 0.75699 0.83870 1.00000
  O9 O 0.82879 0.17716 0.56852 1.00000
  O10 O 0.17716 0.82879 0.43148 1.00000
  O11 O 0.17121 0.82284 0.06852 1.00000
  O12 O 0.82284 0.17121 0.93148 1.00000
  O13 O 0.88006 0.11994 0.75000 1.00000
  O14 O 0.11994 0.88006 0.25000 1.00000
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