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Tl2Cr(ClF)2

Alexandria ALEX

Alex-ID: agm017278781 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Cr(ClF)2
Alex-ID
agm017278781
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.03
ų
Cell a
7.3400
Å
Cell b
7.3400
Å
Cell c
7.6640
Å
α angle
52.59
°
β angle
127.41
°
γ angle
148.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cr(ClF)2
Tl
2.00 · 28.6%
Cr
1.00 · 14.3%
Cl
2.00 · 28.6%
F
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-1.9279
eV/atom
Corrected total energy
-33.1998
eV
Raw total energy
-31.1868
eV

Electronic Structure

Indirect band gap
2.0282
eV
Direct band gap
2.0490
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

TlCl CrF2

Computed at

2025-04-18 01:50:08

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: agm017278781).

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 agm017278781
data_agm017278781
_cell_length_a     7.33999
_cell_length_b     7.33999
_cell_length_c     7.66400
_cell_angle_alpha  52.58507
_cell_angle_beta   127.41493
_cell_angle_gamma  148.56297
_cell_volume       167.03480
_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
  Tl1 Tl 0.17890 0.82110 0.14701 1.00000
  Tl2 Tl 0.82110 0.17890 0.85299 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.55106 0.44894 0.33864 1.00000
  Cl2 Cl 0.44894 0.55106 0.66136 1.00000
  F1 F 0.17304 0.82696 0.78197 1.00000
  F2 F 0.82696 0.17304 0.21803 1.00000
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