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CsMnTlF6

Alexandria ALEX

Alex-ID: agm005072262 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
CsMnTlF6
Alex-ID
agm005072262
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
392.06
ų
Cell a
6.5807
Å
Cell b
6.5807
Å
Cell c
10.4537
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMnTlF6
Cs
2.00 · 11.1%
Mn
2.00 · 11.1%
Tl
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-2.6544
eV/atom
Corrected total energy
-89.6102
eV
Raw total energy
-86.2485
eV

Electronic Structure

Indirect band gap
2.1804
eV
Direct band gap
2.2058
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9689
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Cs2Mn3TlF12 CsTlF4 TlF2

Computed at

2022-08-07 06:03:53.518447

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: agm005072262).

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 agm005072262
data_agm005072262
_cell_length_a     6.58073
_cell_length_b     6.58073
_cell_length_c     10.45375
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       392.05828
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.33333 0.66667 0.25000 1.00000
  Mn2 Mn 0.66667 0.33333 0.75000 1.00000
  Tl1 Tl 0.66667 0.33333 0.25000 1.00000
  Tl2 Tl 0.33333 0.66667 0.75000 1.00000
  F1 F 0.56445 0.66688 0.14857 1.00000
  F2 F 0.10243 0.43554 0.14857 1.00000
  F3 F 0.43555 0.10243 0.64857 1.00000
  F4 F 0.89757 0.56446 0.85143 1.00000
  F5 F 0.33312 0.43554 0.35143 1.00000
  F6 F 0.10243 0.66688 0.35143 1.00000
  F7 F 0.66688 0.10243 0.85143 1.00000
  F8 F 0.56445 0.89757 0.35143 1.00000
  F9 F 0.89757 0.33312 0.64857 1.00000
  F10 F 0.33312 0.89757 0.14857 1.00000
  F11 F 0.66688 0.56446 0.64857 1.00000
  F12 F 0.43555 0.33312 0.85143 1.00000
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