Cs3Nb2Se11
Alexandria ALEXAlex-ID: agm007885306 · Space group: P2_1/c (#14)
Basic Information
Formula
Cs3Nb2Se11
Alex-ID
agm007885306
Elements
3
Sites
64
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,247.42
ų
Cell a
8.7677
Å
Cell b
9.7931
Å
Cell c
26.5392
Å
α angle
90.02
°
β angle
99.51
°
γ angle
89.99
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs3Nb2Se11
Cs
12.00 · 18.8%
Nb
8.00 · 12.5%
Se
44.00 · 68.8%
Energy & Stability
Energy above hull
0.0081
eV/atom
Formation energy
-0.7880
eV/atom
Corrected total energy
-294.8520
eV
Raw total energy
-294.8520
eV
Electronic Structure
Indirect band gap
1.1555
eV
Direct band gap
1.1935
eV
DOS at Fermi level
-0.0648
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
A2B3C11_5_spg14
Decomposition
Cs3Nb2Se11
Computed at
2024-12-10 08:25:09
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: agm007885306).
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 agm007885306
data_agm007885306
_cell_length_a 8.76774
_cell_length_b 9.79313
_cell_length_c 26.53919
_cell_angle_alpha 90.01935
_cell_angle_beta 99.51240
_cell_angle_gamma 89.98777
_cell_volume 2247.41641
_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 0.30807 0.24718 0.51089 1.00000
Cs2 Cs 0.69214 0.74749 0.98901 1.00000
Cs3 Cs 0.24184 0.73375 0.33219 1.00000
Cs4 Cs 0.69193 0.75282 0.48911 1.00000
Cs5 Cs 0.30786 0.25251 0.01099 1.00000
Cs6 Cs 0.26039 0.29704 0.81612 1.00000
Cs7 Cs 0.26046 0.20304 0.31617 1.00000
Cs8 Cs 0.75806 0.23361 0.16790 1.00000
Cs9 Cs 0.24194 0.76639 0.83210 1.00000
Cs10 Cs 0.73954 0.79696 0.68383 1.00000
Cs11 Cs 0.73961 0.70296 0.18388 1.00000
Cs12 Cs 0.75816 0.26625 0.66781 1.00000
Nb1 Nb 0.26785 0.67314 0.07662 1.00000
Nb2 Nb 0.73215 0.32686 0.92338 1.00000
Nb3 Nb 0.17677 0.54707 0.66678 1.00000
Nb4 Nb 0.73236 0.17324 0.42340 1.00000
Nb5 Nb 0.17681 0.95285 0.16682 1.00000
Nb6 Nb 0.82323 0.45293 0.33322 1.00000
Nb7 Nb 0.26764 0.82676 0.57660 1.00000
Nb8 Nb 0.82319 0.04715 0.83318 1.00000
Se1 Se 0.51456 0.47673 0.91584 1.00000
Se2 Se 0.30435 0.63601 0.51142 1.00000
Se3 Se 0.98055 0.03737 0.76765 1.00000
Se4 Se 0.74510 0.31719 0.82253 1.00000
Se5 Se 0.54129 0.46023 0.27874 1.00000
Se6 Se 0.51484 0.02333 0.41577 1.00000
Se7 Se 0.93194 0.04678 0.37713 1.00000
Se8 Se 0.69565 0.36399 0.48858 1.00000
Se9 Se 0.06806 0.95322 0.62287 1.00000
Se10 Se 0.06844 0.54666 0.12291 1.00000
Se11 Se 0.00553 0.34386 0.40923 1.00000
Se12 Se 0.30445 0.86384 0.01144 1.00000
Se13 Se 0.25490 0.68281 0.17747 1.00000
Se14 Se 0.58503 0.40501 0.40089 1.00000
Se15 Se 0.01938 0.53726 0.73230 1.00000
Se16 Se 0.01945 0.96263 0.23235 1.00000
Se17 Se 0.54124 0.03967 0.77870 1.00000
Se18 Se 0.98062 0.46274 0.26770 1.00000
Se19 Se 0.96912 0.91365 0.91034 1.00000
Se20 Se 0.35209 0.17091 0.18697 1.00000
Se21 Se 0.08780 0.90996 0.49107 1.00000
Se22 Se 0.58497 0.09504 0.90086 1.00000
Se23 Se 0.08792 0.58989 0.99107 1.00000
Se24 Se 0.93156 0.45334 0.87709 1.00000
Se25 Se 0.91220 0.09004 0.50893 1.00000
Se26 Se 0.99447 0.65614 0.59077 1.00000
Se27 Se 0.45871 0.53977 0.72126 1.00000
Se28 Se 0.69555 0.13616 0.98856 1.00000
Se29 Se 0.25457 0.81717 0.67745 1.00000
Se30 Se 0.64791 0.82909 0.81303 1.00000
Se31 Se 0.74543 0.18283 0.32255 1.00000
Se32 Se 0.96897 0.58653 0.41041 1.00000
Se33 Se 0.41503 0.90496 0.09914 1.00000
Se34 Se 0.35226 0.32908 0.68694 1.00000
Se35 Se 0.48516 0.97667 0.58423 1.00000
Se36 Se 0.00544 0.15637 0.90918 1.00000
Se37 Se 0.64774 0.67092 0.31306 1.00000
Se38 Se 0.45876 0.96033 0.22130 1.00000
Se39 Se 0.99456 0.84363 0.09082 1.00000
Se40 Se 0.91208 0.41011 0.00893 1.00000
Se41 Se 0.48544 0.52327 0.08416 1.00000
Se42 Se 0.03088 0.08635 0.08966 1.00000
Se43 Se 0.41497 0.59499 0.59911 1.00000
Se44 Se 0.03103 0.41347 0.58959 1.00000
