CsSn
Alexandria ALEXAlex-ID: agm005256718 · Space group: P-43n (#218)
Basic Information
Formula
CsSn
Alex-ID
agm005256718
Elements
2
Sites
64
Space group
P-43n (#218)
Crystal system
cubic
Volume
3,202.21
ų
Cell a
14.7395
Å
Cell b
14.7395
Å
Cell c
14.7395
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsSn
Cs
32.00 · 50.0%
Sn
32.00 · 50.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.3264
eV/atom
Corrected total energy
-176.3865
eV
Raw total energy
-176.3865
eV
Electronic Structure
Indirect band gap
1.1579
eV
Direct band gap
1.1621
eV
DOS at Fermi level
-0.0504
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB_176_spg218
Decomposition
CsSn
Computed at
2023-01-01 22:41:50.149676
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: agm005256718).
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 agm005256718
data_agm005256718
_cell_length_a 14.73951
_cell_length_b 14.73951
_cell_length_c 14.73951
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3202.20527
_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 0.66336 0.93332 0.14116 1.00000
Cs2 Cs 0.33411 0.33411 0.33411 1.00000
Cs3 Cs 0.33664 0.93332 0.85884 1.00000
Cs4 Cs 0.66589 0.33411 0.66589 1.00000
Cs5 Cs 0.64116 0.56668 0.83664 1.00000
Cs6 Cs 0.83411 0.83411 0.83411 1.00000
Cs7 Cs 0.83411 0.16589 0.16589 1.00000
Cs8 Cs 0.56668 0.83664 0.64116 1.00000
Cs9 Cs 0.16589 0.83411 0.16589 1.00000
Cs10 Cs 0.66336 0.06668 0.85884 1.00000
Cs11 Cs 0.33664 0.06668 0.14116 1.00000
Cs12 Cs 0.16336 0.64116 0.43332 1.00000
Cs13 Cs 0.16589 0.16589 0.83411 1.00000
Cs14 Cs 0.35884 0.43332 0.83664 1.00000
Cs15 Cs 0.33411 0.66589 0.66589 1.00000
Cs16 Cs 0.64116 0.43332 0.16336 1.00000
Cs17 Cs 0.66589 0.66589 0.33411 1.00000
Cs18 Cs 0.14116 0.33664 0.06668 1.00000
Cs19 Cs 0.06668 0.85884 0.66336 1.00000
Cs20 Cs 0.43332 0.16336 0.64116 1.00000
Cs21 Cs 0.43332 0.83664 0.35884 1.00000
Cs22 Cs 0.85884 0.66336 0.06668 1.00000
Cs23 Cs 0.93332 0.14116 0.66336 1.00000
Cs24 Cs 0.56668 0.16336 0.35884 1.00000
Cs25 Cs 0.93332 0.85884 0.33664 1.00000
Cs26 Cs 0.35884 0.56668 0.16336 1.00000
Cs27 Cs 0.83664 0.64116 0.56668 1.00000
Cs28 Cs 0.06668 0.14116 0.33664 1.00000
Cs29 Cs 0.83664 0.35884 0.43332 1.00000
Cs30 Cs 0.14116 0.66336 0.93332 1.00000
Cs31 Cs 0.16336 0.35884 0.56668 1.00000
Cs32 Cs 0.85884 0.33664 0.93332 1.00000
Sn1 Sn 0.42220 0.67969 0.93366 1.00000
Sn2 Sn 0.07156 0.92844 0.92844 1.00000
Sn3 Sn 0.92220 0.56634 0.82031 1.00000
Sn4 Sn 0.57156 0.42844 0.42844 1.00000
Sn5 Sn 0.07780 0.56634 0.17969 1.00000
Sn6 Sn 0.42844 0.57156 0.42844 1.00000
Sn7 Sn 0.32031 0.06634 0.42220 1.00000
Sn8 Sn 0.17969 0.92220 0.43366 1.00000
Sn9 Sn 0.07156 0.07156 0.07156 1.00000
Sn10 Sn 0.17969 0.07780 0.56634 1.00000
Sn11 Sn 0.92220 0.43366 0.17969 1.00000
Sn12 Sn 0.93366 0.42220 0.67969 1.00000
Sn13 Sn 0.07780 0.43366 0.82031 1.00000
Sn14 Sn 0.56634 0.17969 0.07780 1.00000
Sn15 Sn 0.57156 0.57156 0.57156 1.00000
Sn16 Sn 0.82031 0.07780 0.43366 1.00000
Sn17 Sn 0.57780 0.67969 0.06634 1.00000
Sn18 Sn 0.67969 0.93366 0.42220 1.00000
Sn19 Sn 0.67969 0.06634 0.57780 1.00000
Sn20 Sn 0.42220 0.32031 0.06634 1.00000
Sn21 Sn 0.82031 0.92220 0.56634 1.00000
Sn22 Sn 0.92844 0.07156 0.92844 1.00000
Sn23 Sn 0.56634 0.82031 0.92220 1.00000
Sn24 Sn 0.42844 0.42844 0.57156 1.00000
Sn25 Sn 0.57780 0.32031 0.93366 1.00000
Sn26 Sn 0.43366 0.17969 0.92220 1.00000
Sn27 Sn 0.93366 0.57780 0.32031 1.00000
Sn28 Sn 0.06634 0.42220 0.32031 1.00000
Sn29 Sn 0.32031 0.93366 0.57780 1.00000
Sn30 Sn 0.92844 0.92844 0.07156 1.00000
Sn31 Sn 0.06634 0.57780 0.67969 1.00000
Sn32 Sn 0.43366 0.82031 0.07780 1.00000
