Cs7(MnSe2)5
Alexandria ALEXAlex-ID: agm008017293 · Space group: C2/c (#15)
Basic Information
Formula
Cs7(MnSe2)5
Alex-ID
agm008017293
Elements
3
Sites
44
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,637.85
ų
Cell a
17.2728
Å
Cell b
17.2728
Å
Cell c
8.2529
Å
α angle
77.96
°
β angle
77.96
°
γ angle
43.04
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs7(MnSe2)5
Cs
14.00 · 31.8%
Mn
10.00 · 22.7%
Se
20.00 · 45.5%
Energy & Stability
Energy above hull
0.0147
eV/atom
Formation energy
-0.8724
eV/atom
Corrected total energy
-211.8839
eV
Raw total energy
-211.8839
eV
Electronic Structure
Indirect band gap
0.0304
eV
Direct band gap
0.0330
eV
DOS at Fermi level
19.3912
Total magnetisation
44.0000
μB
Additional Information
Prototype ID
A5B7C10_0_spg15
Decomposition
Cs2MnSe2 CsMnSe2
Computed at
2024-10-23 15:05:14.447044
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: agm008017293).
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 agm008017293
data_agm008017293
_cell_length_a 17.27284
_cell_length_b 17.27284
_cell_length_c 8.25289
_cell_angle_alpha 77.96022
_cell_angle_beta 77.96022
_cell_angle_gamma 43.04416
_cell_volume 1637.85023
_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 0.09961 0.90039 0.75000 1.00000
Cs2 Cs 0.90039 0.09961 0.25000 1.00000
Cs3 Cs 0.32909 0.52433 0.94143 1.00000
Cs4 Cs 0.47567 0.67091 0.55857 1.00000
Cs5 Cs 0.67091 0.47567 0.05857 1.00000
Cs6 Cs 0.52433 0.32909 0.44143 1.00000
Cs7 Cs 0.89100 0.81778 0.01340 1.00000
Cs8 Cs 0.18222 0.10900 0.48660 1.00000
Cs9 Cs 0.10900 0.18222 0.98660 1.00000
Cs10 Cs 0.81778 0.89100 0.51340 1.00000
Cs11 Cs 0.82521 0.61023 0.95503 1.00000
Cs12 Cs 0.38977 0.17479 0.54497 1.00000
Cs13 Cs 0.17479 0.38977 0.04497 1.00000
Cs14 Cs 0.61023 0.82521 0.45503 1.00000
Mn1 Mn 0.76490 0.23510 0.75000 1.00000
Mn2 Mn 0.23510 0.76490 0.25000 1.00000
Mn3 Mn 0.83224 0.36838 0.55853 1.00000
Mn4 Mn 0.63162 0.16776 0.94147 1.00000
Mn5 Mn 0.16776 0.63162 0.44147 1.00000
Mn6 Mn 0.36838 0.83224 0.05853 1.00000
Mn7 Mn 0.07488 0.52395 0.51274 1.00000
Mn8 Mn 0.47605 0.92512 0.98726 1.00000
Mn9 Mn 0.92512 0.47605 0.48726 1.00000
Mn10 Mn 0.52395 0.07488 0.01274 1.00000
Se1 Se 0.28988 0.64296 0.51447 1.00000
Se2 Se 0.35704 0.71012 0.98553 1.00000
Se3 Se 0.71012 0.35704 0.48553 1.00000
Se4 Se 0.64296 0.28988 0.01447 1.00000
Se5 Se 0.92169 0.21037 0.78698 1.00000
Se6 Se 0.78963 0.07831 0.71302 1.00000
Se7 Se 0.07831 0.78963 0.21302 1.00000
Se8 Se 0.21037 0.92169 0.28698 1.00000
Se9 Se 0.75736 0.53773 0.66748 1.00000
Se10 Se 0.46227 0.24264 0.83252 1.00000
Se11 Se 0.24264 0.46227 0.33252 1.00000
Se12 Se 0.53773 0.75736 0.16748 1.00000
Se13 Se 0.07150 0.62142 0.70091 1.00000
Se14 Se 0.37858 0.92850 0.79909 1.00000
Se15 Se 0.92850 0.37858 0.29909 1.00000
Se16 Se 0.62142 0.07150 0.20091 1.00000
Se17 Se 0.08035 0.38021 0.66625 1.00000
Se18 Se 0.61979 0.91965 0.83375 1.00000
Se19 Se 0.91965 0.61979 0.33375 1.00000
Se20 Se 0.38021 0.08035 0.16625 1.00000
