CsSrLiAs2O7
Alexandria ALEXAlex-ID: agm010909065 · Space group: P2_1/c (#14)
Basic Information
Formula
CsSrLiAs2O7
Alex-ID
agm010909065
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
864.41
ų
Cell a
11.2203
Å
Cell b
7.2109
Å
Cell c
11.0727
Å
α angle
74.77
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsSrLiAs2O7
Cs
4.00 · 8.3%
Sr
4.00 · 8.3%
Li
4.00 · 8.3%
As
8.00 · 16.7%
O
28.00 · 58.3%
Energy & Stability
Energy above hull
0.0082
eV/atom
Formation energy
-2.3010
eV/atom
Corrected total energy
-304.3135
eV
Raw total energy
-284.6493
eV
Electronic Structure
Indirect band gap
3.5555
eV
Direct band gap
3.5680
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD2E7_27_spg14
Decomposition
Sr(AsO3)2 Cs2SrAs2O7 CsSr10(AsO4)7 Li3AsO4
Computed at
2024-09-04 21:44:41.330040
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: agm010909065).
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 agm010909065
data_agm010909065
_cell_length_a 11.22032
_cell_length_b 7.21094
_cell_length_c 11.07266
_cell_angle_alpha 74.77004
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 864.41399
_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 0.32192 0.24763 0.00030 1.00000
Cs2 Cs 0.82192 0.75237 0.49970 1.00000
Cs3 Cs 0.67808 0.75237 0.99970 1.00000
Cs4 Cs 0.17808 0.24763 0.50030 1.00000
Sr1 Sr 0.92073 0.18084 0.11371 1.00000
Sr2 Sr 0.42073 0.81916 0.38629 1.00000
Sr3 Sr 0.07927 0.81916 0.88629 1.00000
Sr4 Sr 0.57927 0.18084 0.61371 1.00000
Li1 Li 0.76931 0.32200 0.35731 1.00000
Li2 Li 0.26931 0.67800 0.14269 1.00000
Li3 Li 0.23069 0.67800 0.64269 1.00000
Li4 Li 0.73069 0.32200 0.85731 1.00000
As1 As 0.98755 0.62110 0.18120 1.00000
As2 As 0.48755 0.37890 0.31880 1.00000
As3 As 0.01245 0.37890 0.81880 1.00000
As4 As 0.51245 0.62110 0.68120 1.00000
As5 As 0.62968 0.13487 0.17105 1.00000
As6 As 0.12968 0.86513 0.32895 1.00000
As7 As 0.37032 0.86513 0.82895 1.00000
As8 As 0.87032 0.13487 0.67105 1.00000
O1 O 0.54061 0.34897 0.17008 1.00000
O2 O 0.04061 0.65103 0.32992 1.00000
O3 O 0.45939 0.65103 0.82992 1.00000
O4 O 0.95939 0.34897 0.67008 1.00000
O5 O 0.10538 0.54769 0.10736 1.00000
O6 O 0.60538 0.45231 0.39264 1.00000
O7 O 0.89462 0.45231 0.89264 1.00000
O8 O 0.39462 0.54769 0.60736 1.00000
O9 O 0.93873 0.83736 0.09019 1.00000
O10 O 0.43873 0.16264 0.40981 1.00000
O11 O 0.06127 0.16264 0.90981 1.00000
O12 O 0.56127 0.83736 0.59019 1.00000
O13 O 0.73449 0.10388 0.28579 1.00000
O14 O 0.23449 0.89612 0.21421 1.00000
O15 O 0.26551 0.89612 0.71421 1.00000
O16 O 0.76551 0.10388 0.78579 1.00000
O17 O 0.87785 0.45433 0.22100 1.00000
O18 O 0.37785 0.54567 0.27900 1.00000
O19 O 0.12215 0.54567 0.77900 1.00000
O20 O 0.62215 0.45433 0.72100 1.00000
O21 O 0.70259 0.19833 0.03173 1.00000
O22 O 0.20259 0.80167 0.46827 1.00000
O23 O 0.29741 0.80167 0.96827 1.00000
O24 O 0.79741 0.19833 0.53173 1.00000
O25 O 0.53219 0.95163 0.18633 1.00000
O26 O 0.03219 0.04837 0.31367 1.00000
O27 O 0.46781 0.04837 0.81367 1.00000
O28 O 0.96781 0.95163 0.68633 1.00000
