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CaTl2AsF6

Alexandria ALEX

Alex-ID: agm004928005 · Space group: P-1 (#2)

Basic Information

Formula
CaTl2AsF6
Alex-ID
agm004928005
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
195.85
ų
Cell a
6.0585
Å
Cell b
5.4559
Å
Cell c
7.7185
Å
α angle
61.97
°
β angle
63.71
°
γ angle
89.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTl2AsF6
Ca
1.00 · 10.0%
Tl
2.00 · 20.0%
As
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
-2.6073
eV/atom
Corrected total energy
-45.9807
eV
Raw total energy
-45.9807
eV

Electronic Structure

Indirect band gap
0.8436
eV
Direct band gap
1.0879
eV
DOS at Fermi level
-0.0603
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_731_spg1

Decomposition

TlAsF4 TlF CaF2 As

Computed at

2022-07-22 18:42:27.801031

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: agm004928005).

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 agm004928005
data_agm004928005
_cell_length_a     6.05851
_cell_length_b     5.45586
_cell_length_c     7.71846
_cell_angle_alpha  61.97391
_cell_angle_beta   63.70767
_cell_angle_gamma  89.10151
_cell_volume       195.85128
_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 1.00000 1.00000 0.00000 1.00000
  Tl1 Tl 0.72953 0.22585 0.51805 1.00000
  Tl2 Tl 0.27047 0.77415 0.48194 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  F1 F 0.25252 0.10532 0.64493 1.00000
  F2 F 0.71648 0.61492 0.10414 1.00000
  F3 F 0.23239 0.69435 0.12412 1.00000
  F4 F 0.76761 0.30565 0.87589 1.00000
  F5 F 0.28352 0.38507 0.89587 1.00000
  F6 F 0.74747 0.89468 0.35507 1.00000
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