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Cs2TmF5

Alexandria ALEX

Alex-ID: agm017138647 · Space group: C2/c (#15)

Basic Information

Formula
Cs2TmF5
Alex-ID
agm017138647
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
366.51
ų
Cell a
8.0733
Å
Cell b
8.0733
Å
Cell c
8.4483
Å
α angle
61.49
°
β angle
118.51
°
γ angle
128.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TmF5
Cs
4.00 · 25.0%
Tm
2.00 · 12.5%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-3.7806
eV/atom
Corrected total energy
-87.0631
eV
Raw total energy
-87.0631
eV

Electronic Structure

Indirect band gap
6.1763
eV
Direct band gap
6.1921
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3752
μB

Additional Information

Prototype ID

AB2C5_212_spg9

Decomposition

Cs3TmF6 CsTm2F7

Computed at

2024-12-10 18:32:07

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: agm017138647).

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 agm017138647
data_agm017138647
_cell_length_a     8.07327
_cell_length_b     8.07327
_cell_length_c     8.44828
_cell_angle_alpha  61.48555
_cell_angle_beta   118.51445
_cell_angle_gamma  128.25755
_cell_volume       366.50815
_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 0.64782 0.32323 0.97849 1.00000
  Cs2 Cs 0.32323 0.64782 0.52151 1.00000
  Cs3 Cs 0.67677 0.35218 0.47849 1.00000
  Cs4 Cs 0.35218 0.67677 0.02151 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  F1 F 0.25547 0.92429 0.12640 1.00000
  F2 F 0.32883 0.22968 0.61113 1.00000
  F3 F 0.77032 0.67117 0.11113 1.00000
  F4 F 0.92429 0.25547 0.37360 1.00000
  F5 F 0.07571 0.74453 0.62640 1.00000
  F6 F 0.90713 0.90713 0.75000 1.00000
  F7 F 0.22968 0.32883 0.88887 1.00000
  F8 F 0.67117 0.77032 0.38887 1.00000
  F9 F 0.74453 0.07571 0.87360 1.00000
  F10 F 0.09287 0.09287 0.25000 1.00000
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