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Cs3Ti7MnCl20

Alexandria ALEX

Alex-ID: agm021015075 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Cs3Ti7MnCl20
Alex-ID
agm021015075
Elements
4
Sites
62
Space group
R-3c (#167)
Crystal system
trigonal
Volume
1,682.59
ų
Cell a
13.7460
Å
Cell b
13.7460
Å
Cell c
13.7460
Å
α angle
56.37
°
β angle
56.37
°
γ angle
56.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ti7MnCl20
Cs
6.00 · 9.7%
Ti
14.00 · 22.6%
Mn
2.00 · 3.2%
Cl
40.00 · 64.5%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-2.0024
eV/atom
Corrected total energy
-308.3110
eV
Raw total energy
-308.3110
eV

Electronic Structure

Indirect band gap
0.1932
eV
Direct band gap
0.1932
eV
DOS at Fermi level
21.2168
Total magnetisation
0.2373
μB

Additional Information

Prototype ID

AB3C7D20_0_spg167

Decomposition

CsTi4Cl11 Cs3Ti2Cl9 CsTi2Cl7 TiMn2

Computed at

2024-09-13 17:01:02.829110

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: agm021015075).

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 agm021015075
data_agm021015075
_cell_length_a     13.74596
_cell_length_b     13.74596
_cell_length_c     13.74596
_cell_angle_alpha  56.37459
_cell_angle_beta   56.37459
_cell_angle_gamma  56.37459
_cell_volume       1682.59225
_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 0.50000 0.00000 0.50000 1.00000
  Cs2 Cs 0.00000 0.50000 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Cs4 Cs 0.50000 0.00000 0.00000 1.00000
  Cs5 Cs 0.00000 0.00000 0.50000 1.00000
  Cs6 Cs 0.00000 0.50000 0.00000 1.00000
  Ti1 Ti 0.05873 0.88556 0.17175 1.00000
  Ti2 Ti 0.88556 0.17175 0.05873 1.00000
  Ti3 Ti 0.17175 0.05873 0.88556 1.00000
  Ti4 Ti 0.38556 0.55873 0.67175 1.00000
  Ti5 Ti 0.55873 0.67175 0.38556 1.00000
  Ti6 Ti 0.67175 0.38556 0.55873 1.00000
  Ti7 Ti 0.94127 0.11444 0.82825 1.00000
  Ti8 Ti 0.11444 0.82825 0.94127 1.00000
  Ti9 Ti 0.82825 0.94127 0.11444 1.00000
  Ti10 Ti 0.61444 0.44127 0.32825 1.00000
  Ti11 Ti 0.44127 0.32825 0.61444 1.00000
  Ti12 Ti 0.32825 0.61444 0.44127 1.00000
  Ti13 Ti 0.25000 0.25000 0.25000 1.00000
  Ti14 Ti 0.75000 0.75000 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.24409 0.93972 0.06027 1.00000
  Cl2 Cl 0.93972 0.06027 0.24409 1.00000
  Cl3 Cl 0.06027 0.24409 0.93972 1.00000
  Cl4 Cl 0.43972 0.74409 0.56027 1.00000
  Cl5 Cl 0.74409 0.56027 0.43972 1.00000
  Cl6 Cl 0.56027 0.43972 0.74409 1.00000
  Cl7 Cl 0.75591 0.06028 0.93973 1.00000
  Cl8 Cl 0.06028 0.93973 0.75591 1.00000
  Cl9 Cl 0.93973 0.75591 0.06028 1.00000
  Cl10 Cl 0.56028 0.25591 0.43973 1.00000
  Cl11 Cl 0.25591 0.43973 0.56028 1.00000
  Cl12 Cl 0.43973 0.56028 0.25591 1.00000
  Cl13 Cl 0.30525 0.87784 0.81841 1.00000
  Cl14 Cl 0.87784 0.81841 0.30525 1.00000
  Cl15 Cl 0.81841 0.30525 0.87784 1.00000
  Cl16 Cl 0.37784 0.80525 0.31841 1.00000
  Cl17 Cl 0.80525 0.31841 0.37784 1.00000
  Cl18 Cl 0.31841 0.37784 0.80525 1.00000
  Cl19 Cl 0.69475 0.12216 0.18159 1.00000
  Cl20 Cl 0.12216 0.18159 0.69475 1.00000
  Cl21 Cl 0.18159 0.69475 0.12216 1.00000
  Cl22 Cl 0.62216 0.19475 0.68159 1.00000
  Cl23 Cl 0.19475 0.68159 0.62216 1.00000
  Cl24 Cl 0.68159 0.62216 0.19475 1.00000
  Cl25 Cl 0.87326 0.25000 0.62674 1.00000
  Cl26 Cl 0.25000 0.62674 0.87326 1.00000
  Cl27 Cl 0.62674 0.87326 0.25000 1.00000
  Cl28 Cl 0.75000 0.37326 0.12674 1.00000
  Cl29 Cl 0.37326 0.12674 0.75000 1.00000
  Cl30 Cl 0.12674 0.75000 0.37326 1.00000
  Cl31 Cl 0.42331 0.25000 0.07669 1.00000
  Cl32 Cl 0.25000 0.07669 0.42331 1.00000
  Cl33 Cl 0.07669 0.42331 0.25000 1.00000
  Cl34 Cl 0.75000 0.92331 0.57669 1.00000
  Cl35 Cl 0.92331 0.57669 0.75000 1.00000
  Cl36 Cl 0.57669 0.75000 0.92331 1.00000
  Cl37 Cl 0.18239 0.18239 0.18239 1.00000
  Cl38 Cl 0.68239 0.68239 0.68239 1.00000
  Cl39 Cl 0.81761 0.81761 0.81761 1.00000
  Cl40 Cl 0.31761 0.31761 0.31761 1.00000
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