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CaTm2F8

Alexandria ALEX

Alex-ID: agm053681925 · Space group: C2/m (#12)

Basic Information

Formula
CaTm2F8
Alex-ID
agm053681925
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.63
ų
Cell a
6.0407
Å
Cell b
6.0407
Å
Cell c
4.1868
Å
α angle
83.05
°
β angle
96.95
°
γ angle
68.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTm2F8
Ca
1.00 · 9.1%
Tm
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-4.3911
eV/atom
Corrected total energy
-70.6119
eV
Raw total energy
-70.6119
eV

Electronic Structure

Indirect band gap
7.1564
eV
Direct band gap
7.1961
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_131_spg5

Decomposition

TmF3 CaF2

Computed at

2024-10-28 12:32:22

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: agm053681925).

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 agm053681925
data_agm053681925
_cell_length_a     6.04072
_cell_length_b     6.04072
_cell_length_c     4.18679
_cell_angle_alpha  83.04929
_cell_angle_beta   96.95071
_cell_angle_gamma  68.31334
_cell_volume       138.62654
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.68079 0.68079 0.00000 1.00000
  Tm2 Tm 0.31921 0.31921 0.00000 1.00000
  F1 F 0.94286 0.32627 0.91974 1.00000
  F2 F 0.67373 0.05714 0.91974 1.00000
  F3 F 0.62648 0.37352 0.29635 1.00000
  F4 F 0.24005 0.24005 0.50000 1.00000
  F5 F 0.75995 0.75995 0.50000 1.00000
  F6 F 0.37352 0.62648 0.70365 1.00000
  F7 F 0.32627 0.94286 0.08026 1.00000
  F8 F 0.05714 0.67373 0.08026 1.00000
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