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Cs2TmZn3F12

Alexandria ALEX

Alex-ID: agm004497641 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs2TmZn3F12
Alex-ID
agm004497641
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
311.12
ų
Cell a
7.7413
Å
Cell b
7.7413
Å
Cell c
7.7413
Å
α angle
57.75
°
β angle
57.75
°
γ angle
57.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TmZn3F12
Cs
2.00 · 11.1%
Tm
1.00 · 5.6%
Zn
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0612
eV/atom
Corrected total energy
-82.1681
eV
Raw total energy
-82.1681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Cs2TmZn3F12

Computed at

2022-06-20 02:12:32.318122

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: agm004497641).

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 agm004497641
data_agm004497641
_cell_length_a     7.74133
_cell_length_b     7.74133
_cell_length_c     7.74133
_cell_angle_alpha  57.75332
_cell_angle_beta   57.75332
_cell_angle_gamma  57.75332
_cell_volume       311.11531
_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 0.61574 0.61574 0.61574 1.00000
  Cs2 Cs 0.38426 0.38426 0.38426 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  F1 F 0.30936 0.30936 0.92063 1.00000
  F2 F 0.92015 0.92015 0.33968 1.00000
  F3 F 0.33968 0.92015 0.92015 1.00000
  F4 F 0.92063 0.30936 0.30936 1.00000
  F5 F 0.92015 0.33968 0.92015 1.00000
  F6 F 0.30936 0.92063 0.30936 1.00000
  F7 F 0.69064 0.69064 0.07937 1.00000
  F8 F 0.07985 0.07985 0.66032 1.00000
  F9 F 0.66032 0.07985 0.07985 1.00000
  F10 F 0.07937 0.69064 0.69064 1.00000
  F11 F 0.07985 0.66032 0.07985 1.00000
  F12 F 0.69064 0.07937 0.69064 1.00000
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