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CsTi4MnSe8

Alexandria ALEX

Alex-ID: agm060916239 · Space group: Cm (#8)

Basic Information

Formula
CsTi4MnSe8
Alex-ID
agm060916239
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
318.77
ų
Cell a
9.9416
Å
Cell b
9.9416
Å
Cell c
9.2605
Å
α angle
75.19
°
β angle
104.81
°
γ angle
158.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTi4MnSe8
Cs
1.00 · 7.1%
Ti
4.00 · 28.6%
Mn
1.00 · 7.1%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-1.0887
eV/atom
Corrected total energy
-84.7728
eV
Raw total energy
-84.7728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
7.7220
Total magnetisation
4.1848
μB

Additional Information

Prototype ID

ABC4D8_637_spg8

Decomposition

Cs(TiSe2)4 Mn

Computed at

2025-01-16 19:13:30

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: agm060916239).

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 agm060916239
data_agm060916239
_cell_length_a     9.94162
_cell_length_b     9.94162
_cell_length_c     9.26047
_cell_angle_alpha  75.18633
_cell_angle_beta   104.81367
_cell_angle_gamma  158.85731
_cell_volume       318.76713
_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 0.99887 0.00113 0.00201 1.00000
  Ti1 Ti 0.78980 0.21020 0.15415 1.00000
  Ti2 Ti 0.20507 0.79493 0.83874 1.00000
  Ti3 Ti 0.84171 0.15829 0.49616 1.00000
  Ti4 Ti 0.49643 0.50357 0.50459 1.00000
  Mn1 Mn 0.15232 0.84768 0.49837 1.00000
  Se1 Se 0.58145 0.41855 0.33779 1.00000
  Se2 Se 0.40579 0.59421 0.67053 1.00000
  Se3 Se 0.25618 0.74382 0.33446 1.00000
  Se4 Se 0.73952 0.26048 0.66200 1.00000
  Se5 Se 0.92248 0.07752 0.32749 1.00000
  Se6 Se 0.06968 0.93032 0.67612 1.00000
  Se7 Se 0.66413 0.33587 0.99612 1.00000
  Se8 Se 0.33199 0.66801 0.00146 1.00000
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