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CsMn7Se11

Alexandria ALEX

Alex-ID: agm008296264 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
CsMn7Se11
Alex-ID
agm008296264
Elements
3
Sites
76
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
1,733.32
ų
Cell a
9.8694
Å
Cell b
9.8694
Å
Cell c
17.9999
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMn7Se11
Cs
4.00 · 5.3%
Mn
28.00 · 36.8%
Se
44.00 · 57.9%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.5360
eV/atom
Corrected total energy
-454.4944
eV
Raw total energy
-454.4944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
27.7250
Total magnetisation
110.7966
μB

Additional Information

Prototype ID

AB7C11_3_spg64

Decomposition

Cs3(Mn5Se8)4 MnSe

Computed at

2024-12-19 09:38:16

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: agm008296264).

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 agm008296264
data_agm008296264
_cell_length_a     9.86938
_cell_length_b     9.86938
_cell_length_c     17.99994
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.65407
_cell_volume       1733.31759
_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 0.58845 0.58845 0.59122 1.00000
  Cs2 Cs 0.41155 0.41155 0.40878 1.00000
  Cs3 Cs 0.91155 0.91155 0.09122 1.00000
  Cs4 Cs 0.08845 0.08845 0.90878 1.00000
  Mn1 Mn 0.90764 0.90764 0.67622 1.00000
  Mn2 Mn 0.09236 0.09236 0.32378 1.00000
  Mn3 Mn 0.59236 0.59236 0.17622 1.00000
  Mn4 Mn 0.40764 0.40764 0.82378 1.00000
  Mn5 Mn 0.54310 0.79764 0.82912 1.00000
  Mn6 Mn 0.20236 0.45690 0.17088 1.00000
  Mn7 Mn 0.70236 0.95690 0.32912 1.00000
  Mn8 Mn 0.04310 0.29764 0.67088 1.00000
  Mn9 Mn 0.45690 0.20236 0.17088 1.00000
  Mn10 Mn 0.79764 0.54310 0.82912 1.00000
  Mn11 Mn 0.29764 0.04310 0.67088 1.00000
  Mn12 Mn 0.95690 0.70236 0.32912 1.00000
  Mn13 Mn 0.87498 0.12502 0.50000 1.00000
  Mn14 Mn 0.37498 0.62502 0.00000 1.00000
  Mn15 Mn 0.12502 0.87498 0.50000 1.00000
  Mn16 Mn 0.62502 0.37498 0.00000 1.00000
  Mn17 Mn 0.66626 0.16127 0.66329 1.00000
  Mn18 Mn 0.83873 0.33374 0.33671 1.00000
  Mn19 Mn 0.33873 0.83374 0.16329 1.00000
  Mn20 Mn 0.16626 0.66127 0.83671 1.00000
  Mn21 Mn 0.33374 0.83873 0.33671 1.00000
  Mn22 Mn 0.16127 0.66626 0.66329 1.00000
  Mn23 Mn 0.66127 0.16626 0.83671 1.00000
  Mn24 Mn 0.83374 0.33873 0.16329 1.00000
  Mn25 Mn 0.50000 0.00000 0.50000 1.00000
  Mn26 Mn 0.00000 0.50000 0.50000 1.00000
  Mn27 Mn 0.50000 0.00000 0.00000 1.00000
  Mn28 Mn 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.71544 0.96330 0.58033 1.00000
  Se2 Se 0.03670 0.28456 0.41967 1.00000
  Se3 Se 0.53670 0.78456 0.08033 1.00000
  Se4 Se 0.21544 0.46330 0.91967 1.00000
  Se5 Se 0.28456 0.03670 0.41967 1.00000
  Se6 Se 0.96330 0.71544 0.58033 1.00000
  Se7 Se 0.46330 0.21544 0.91967 1.00000
  Se8 Se 0.78456 0.53670 0.08033 1.00000
  Se9 Se 0.86791 0.12835 0.74609 1.00000
  Se10 Se 0.87165 0.13209 0.25391 1.00000
  Se11 Se 0.37165 0.63209 0.24609 1.00000
  Se12 Se 0.36791 0.62835 0.75391 1.00000
  Se13 Se 0.13209 0.87165 0.25391 1.00000
  Se14 Se 0.12835 0.86791 0.74609 1.00000
  Se15 Se 0.62835 0.36791 0.75391 1.00000
  Se16 Se 0.63209 0.37165 0.24609 1.00000
  Se17 Se 0.32649 0.84343 0.58494 1.00000
  Se18 Se 0.15657 0.67351 0.41506 1.00000
  Se19 Se 0.65657 0.17351 0.08494 1.00000
  Se20 Se 0.82649 0.34343 0.91506 1.00000
  Se21 Se 0.67351 0.15657 0.41506 1.00000
  Se22 Se 0.84343 0.32649 0.58494 1.00000
  Se23 Se 0.34343 0.82649 0.91506 1.00000
  Se24 Se 0.17351 0.65657 0.08494 1.00000
  Se25 Se 0.46406 0.19251 0.58537 1.00000
  Se26 Se 0.80749 0.53594 0.41463 1.00000
  Se27 Se 0.30749 0.03594 0.08537 1.00000
  Se28 Se 0.96406 0.69251 0.91463 1.00000
  Se29 Se 0.53594 0.80749 0.41463 1.00000
  Se30 Se 0.19251 0.46406 0.58537 1.00000
  Se31 Se 0.69251 0.96406 0.91463 1.00000
  Se32 Se 0.03594 0.30749 0.08537 1.00000
  Se33 Se 0.74378 0.74378 0.75530 1.00000
  Se34 Se 0.25622 0.25622 0.24470 1.00000
  Se35 Se 0.75622 0.75622 0.25530 1.00000
  Se36 Se 0.24378 0.24378 0.74470 1.00000
  Se37 Se 0.57197 0.57197 0.90830 1.00000
  Se38 Se 0.42803 0.42803 0.09170 1.00000
  Se39 Se 0.92803 0.92803 0.40830 1.00000
  Se40 Se 0.07197 0.07197 0.59170 1.00000
  Se41 Se 0.50480 0.00480 0.75000 1.00000
  Se42 Se 0.99520 0.49520 0.25000 1.00000
  Se43 Se 0.49520 0.99520 0.25000 1.00000
  Se44 Se 0.00480 0.50480 0.75000 1.00000
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