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Ce6Mn(SnSe7)2

Alexandria ALEX

Alex-ID: agm020275218 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula
Ce6Mn(SnSe7)2
Alex-ID
agm020275218
Elements
4
Sites
23
Space group
P3 (#143)
Crystal system
trigonal
Volume
620.32
ų
Cell a
10.2368
Å
Cell b
10.2368
Å
Cell c
6.8353
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Mn(SnSe7)2
Ce
6.00 · 26.1%
Mn
1.00 · 4.3%
Sn
2.00 · 8.7%
Se
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-1.3154
eV/atom
Corrected total energy
-131.9003
eV
Raw total energy
-131.9003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
38.9900
Total magnetisation
5.5332
μB

Additional Information

Prototype ID

AB2C6D14_0_spg143

Decomposition

Ce6Mn3Se14 Ce3Se5 CeSe2 SnSe

Computed at

2025-01-19 19:29:11

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: agm020275218).

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 agm020275218
data_agm020275218
_cell_length_a     10.23683
_cell_length_b     10.23683
_cell_length_c     6.83527
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       620.32196
_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
  Ce1 Ce 0.86993 0.70319 0.26036 1.00000
  Ce2 Ce 0.29681 0.16674 0.26036 1.00000
  Ce3 Ce 0.83326 0.13007 0.26036 1.00000
  Ce4 Ce 0.46762 0.96990 0.78621 1.00000
  Ce5 Ce 0.03010 0.49772 0.78621 1.00000
  Ce6 Ce 0.50228 0.53238 0.78621 1.00000
  Mn1 Mn 0.66667 0.33333 0.44921 1.00000
  Sn1 Sn 0.00000 0.00000 0.82814 1.00000
  Sn2 Sn 0.33333 0.66667 0.35353 1.00000
  Se1 Se 0.73246 0.85239 0.01445 1.00000
  Se2 Se 0.14761 0.88007 0.01445 1.00000
  Se3 Se 0.11993 0.26754 0.01445 1.00000
  Se4 Se 0.59180 0.80834 0.52777 1.00000
  Se5 Se 0.19166 0.78346 0.52777 1.00000
  Se6 Se 0.21654 0.40820 0.52777 1.00000
  Se7 Se 0.00000 0.00000 0.42507 1.00000
  Se8 Se 0.33333 0.66667 0.96919 1.00000
  Se9 Se 0.79861 0.58041 0.66506 1.00000
  Se10 Se 0.41959 0.21819 0.66506 1.00000
  Se11 Se 0.78181 0.20139 0.66506 1.00000
  Se12 Se 0.53448 0.08838 0.19732 1.00000
  Se13 Se 0.91162 0.44610 0.19732 1.00000
  Se14 Se 0.55390 0.46552 0.19732 1.00000
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