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Cs2TmMn3F12

Alexandria ALEX

Alex-ID: agm004498239 · Space group: R-3m (#166)

Basic Information

Formula
Cs2TmMn3F12
Alex-ID
agm004498239
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
331.82
ų
Cell a
7.8926
Å
Cell b
7.8926
Å
Cell c
7.8926
Å
α angle
58.02
°
β angle
58.02
°
γ angle
58.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TmMn3F12
Cs
2.00 · 11.1%
Tm
1.00 · 5.6%
Mn
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-3.3412
eV/atom
Corrected total energy
-110.8810
eV
Raw total energy
-105.8384
eV

Electronic Structure

Indirect band gap
0.4190
eV
Direct band gap
0.4363
eV
DOS at Fermi level
0.4182
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Cs2MnF5 CsMnF4 CsTm2F7 MnF2

Computed at

2022-06-20 00:45:31.613513

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: agm004498239).

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 agm004498239
data_agm004498239
_cell_length_a     7.89256
_cell_length_b     7.89256
_cell_length_c     7.89256
_cell_angle_alpha  58.01535
_cell_angle_beta   58.01535
_cell_angle_gamma  58.01535
_cell_volume       331.82104
_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 0.61729 0.61729 0.61729 1.00000
  Cs2 Cs 0.38271 0.38271 0.38271 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  F1 F 0.30967 0.30967 0.92719 1.00000
  F2 F 0.92248 0.92248 0.33195 1.00000
  F3 F 0.33195 0.92248 0.92248 1.00000
  F4 F 0.92719 0.30967 0.30967 1.00000
  F5 F 0.92248 0.33195 0.92248 1.00000
  F6 F 0.30967 0.92719 0.30967 1.00000
  F7 F 0.69033 0.69033 0.07281 1.00000
  F8 F 0.07752 0.07752 0.66805 1.00000
  F9 F 0.66805 0.07752 0.07752 1.00000
  F10 F 0.07281 0.69033 0.69033 1.00000
  F11 F 0.07752 0.66805 0.07752 1.00000
  F12 F 0.69033 0.07281 0.69033 1.00000
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