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Ce6MnSe12

Alexandria ALEX

Alex-ID: agm065632588 · Space group: R-3 (#148)

Basic Information

Formula
Ce6MnSe12
Alex-ID
agm065632588
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
536.18
ų
Cell a
8.2615
Å
Cell b
8.2615
Å
Cell c
8.2615
Å
α angle
99.75
°
β angle
99.75
°
γ angle
99.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6MnSe12
Ce
6.00 · 31.6%
Mn
1.00 · 5.3%
Se
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-1.5448
eV/atom
Corrected total energy
-116.0105
eV
Raw total energy
-116.0105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.6113
Total magnetisation
7.1083
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

Ce3Se5 CeSe2 Ce6Mn3Se14

Computed at

2025-02-05 15:13:07

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: agm065632588).

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 agm065632588
data_agm065632588
_cell_length_a     8.26155
_cell_length_b     8.26155
_cell_length_c     8.26155
_cell_angle_alpha  99.75364
_cell_angle_beta   99.75364
_cell_angle_gamma  99.75364
_cell_volume       536.17981
_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 0.29566 0.13171 0.62578 1.00000
  Ce2 Ce 0.37422 0.70434 0.86829 1.00000
  Ce3 Ce 0.86829 0.37422 0.70434 1.00000
  Ce4 Ce 0.70434 0.86829 0.37422 1.00000
  Ce5 Ce 0.62578 0.29566 0.13171 1.00000
  Ce6 Ce 0.13171 0.62578 0.29566 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.17738 0.43207 0.57841 1.00000
  Se2 Se 0.57841 0.17738 0.43207 1.00000
  Se3 Se 0.43207 0.57841 0.17738 1.00000
  Se4 Se 0.82262 0.56793 0.42159 1.00000
  Se5 Se 0.42159 0.82262 0.56793 1.00000
  Se6 Se 0.56793 0.42159 0.82262 1.00000
  Se7 Se 0.93937 0.03710 0.68857 1.00000
  Se8 Se 0.96290 0.31143 0.06063 1.00000
  Se9 Se 0.31143 0.06063 0.96290 1.00000
  Se10 Se 0.06063 0.96290 0.31143 1.00000
  Se11 Se 0.03710 0.68857 0.93937 1.00000
  Se12 Se 0.68857 0.93937 0.03710 1.00000
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