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Ba5CaTl6

Alexandria ALEX

Alex-ID: agm006111643 · Space group: Immm (#71)

Basic Information

Formula
Ba5CaTl6
Alex-ID
agm006111643
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
452.30
ų
Cell a
5.9669
Å
Cell b
10.3779
Å
Cell c
10.3779
Å
α angle
120.34
°
β angle
106.73
°
γ angle
106.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5CaTl6
Ca
1.00 · 8.3%
Ba
5.00 · 41.7%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.4066
eV/atom
Corrected total energy
-30.6929
eV
Raw total energy
-30.6929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
7.2532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

BaCaTl2 BaTl

Computed at

2023-08-20 07:06:32.167592

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: agm006111643).

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 agm006111643
data_agm006111643
_cell_length_a     5.96687
_cell_length_b     10.37792
_cell_length_c     10.37792
_cell_angle_alpha  120.33745
_cell_angle_beta   106.73333
_cell_angle_gamma  106.73332
_cell_volume       452.29645
_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 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.50000 0.17741 0.82259 1.00000
  Ba2 Ba 1.00000 0.33832 0.66168 1.00000
  Ba3 Ba 0.50000 0.50000 0.50000 1.00000
  Ba4 Ba 0.00000 0.66168 0.33832 1.00000
  Ba5 Ba 0.50000 0.82259 0.17741 1.00000
  Tl1 Tl 0.22511 0.06819 0.38170 1.00000
  Tl2 Tl 0.77489 0.61830 0.93181 1.00000
  Tl3 Tl 0.71403 0.21418 0.21418 1.00000
  Tl4 Tl 0.28597 0.78582 0.78582 1.00000
  Tl5 Tl 0.22511 0.38170 0.06819 1.00000
  Tl6 Tl 0.77489 0.93181 0.61830 1.00000
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