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TmCl2F

Alexandria ALEX

Alex-ID: agm005697799 · Space group: Immm (#71)

Basic Information

Formula
TmCl2F
Alex-ID
agm005697799
Elements
3
Sites
4
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
110.78
ų
Cell a
3.9009
Å
Cell b
4.2761
Å
Cell c
7.2432
Å
α angle
107.17
°
β angle
105.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCl2F
Tm
1.00 · 25.0%
Cl
2.00 · 50.0%
F
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-3.3275
eV/atom
Corrected total energy
-21.7097
eV
Raw total energy
-21.7097
eV

Electronic Structure

Indirect band gap
4.7982
eV
Direct band gap
5.0379
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_213_spg44

Decomposition

TmCl3 TmF3

Computed at

2023-07-14 15:51:54.179540

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: agm005697799).

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 agm005697799
data_agm005697799
_cell_length_a     3.90093
_cell_length_b     4.27610
_cell_length_c     7.24323
_cell_angle_alpha  107.16964
_cell_angle_beta   105.58580
_cell_angle_gamma  90.00248
_cell_volume       110.77906
_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
  Tm1 Tm 0.50000 0.00881 0.99999 1.00000
  Cl1 Cl 0.13251 0.14190 0.26556 1.00000
  Cl2 Cl 0.86749 0.87647 0.73441 1.00000
  F1 F 0.50000 0.50883 0.00004 1.00000
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