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CaTlInF6

Alexandria ALEX

Alex-ID: agm005072271 · Space group: Imma (#74)

Basic Information

Formula
CaTlInF6
Alex-ID
agm005072271
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
373.60
ų
Cell a
7.9488
Å
Cell b
8.0866
Å
Cell c
8.1195
Å
α angle
119.87
°
β angle
119.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTlInF6
Ca
2.00 · 11.1%
Tl
2.00 · 11.1%
In
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-3.1205
eV/atom
Corrected total energy
-87.4920
eV
Raw total energy
-87.4920
eV

Electronic Structure

Indirect band gap
4.9866
eV
Direct band gap
5.0320
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

TlInF4 CaF2

Computed at

2022-08-06 17:25:21.080376

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: agm005072271).

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 agm005072271
data_agm005072271
_cell_length_a     7.94881
_cell_length_b     8.08663
_cell_length_c     8.11950
_cell_angle_alpha  119.86620
_cell_angle_beta   119.30702
_cell_angle_gamma  90.00000
_cell_volume       373.60462
_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 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.94583 0.69583 0.89167 1.00000
  Tl2 Tl 0.05417 0.30417 0.10833 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  F1 F 0.44153 0.69153 0.88305 1.00000
  F2 F 0.84146 0.09146 0.68291 1.00000
  F3 F 0.80923 0.06410 0.23508 1.00000
  F4 F 0.42585 0.67098 0.23508 1.00000
  F5 F 0.42585 0.06410 0.23508 1.00000
  F6 F 0.80923 0.67098 0.23508 1.00000
  F7 F 0.55847 0.30847 0.11695 1.00000
  F8 F 0.15854 0.90854 0.31709 1.00000
  F9 F 0.19077 0.93590 0.76492 1.00000
  F10 F 0.57415 0.32902 0.76492 1.00000
  F11 F 0.57415 0.93590 0.76492 1.00000
  F12 F 0.19077 0.32902 0.76492 1.00000
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