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CaTlBr2F

Alexandria ALEX

Alex-ID: agm005000950 · Space group: P2_1/m (#11)

Basic Information

Formula
CaTlBr2F
Alex-ID
agm005000950
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
311.94
ų
Cell a
4.2560
Å
Cell b
8.0243
Å
Cell c
9.5316
Å
α angle
106.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTlBr2F
Ca
2.00 · 20.0%
Tl
2.00 · 20.0%
Br
4.00 · 40.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-2.1184
eV/atom
Corrected total energy
-39.4528
eV
Raw total energy
-39.4528
eV

Electronic Structure

Indirect band gap
3.9523
eV
Direct band gap
4.0189
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1570_spg11

Decomposition

Ca(TlBr2)2 CaF2

Computed at

2022-07-04 06:29:53.598886

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: agm005000950).

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 agm005000950
data_agm005000950
_cell_length_a     4.25602
_cell_length_b     8.02426
_cell_length_c     9.53161
_cell_angle_alpha  106.60573
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.94240
_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 0.25000 0.80392 0.81909 1.00000
  Ca2 Ca 0.75000 0.19608 0.18091 1.00000
  Tl1 Tl 0.25000 0.67981 0.31293 1.00000
  Tl2 Tl 0.75000 0.32019 0.68707 1.00000
  Br1 Br 0.75000 0.85225 0.62473 1.00000
  Br2 Br 0.75000 0.80577 0.03792 1.00000
  Br3 Br 0.25000 0.14775 0.37527 1.00000
  Br4 Br 0.25000 0.19423 0.96208 1.00000
  F1 F 0.25000 0.52858 0.73809 1.00000
  F2 F 0.75000 0.47142 0.26191 1.00000
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