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Ca6Tl5Bi

Alexandria ALEX

Alex-ID: agm006111634 · Space group: Cmmm (#65)

Basic Information

Formula
Ca6Tl5Bi
Alex-ID
agm006111634
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
358.36
ų
Cell a
5.5707
Å
Cell b
7.6165
Å
Cell c
8.9033
Å
α angle
90.00
°
β angle
71.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Tl5Bi
Ca
6.00 · 50.0%
Tl
5.00 · 41.7%
Bi
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.4997
eV/atom
Corrected total energy
-33.7205
eV
Raw total energy
-33.7205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0547
eV
DOS at Fermi level
5.2365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Ca3Tl5 Ca16Bi11 CaTl

Computed at

2023-09-16 05:43:19.774492

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: agm006111634).

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 agm006111634
data_agm006111634
_cell_length_a     5.57071
_cell_length_b     7.61645
_cell_length_c     8.90330
_cell_angle_alpha  89.99999
_cell_angle_beta   71.55753
_cell_angle_gamma  89.99996
_cell_volume       358.35766
_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 0.83509 0.74802 0.33051 1.00000
  Ca2 Ca 0.83509 0.25198 0.33051 1.00000
  Ca3 Ca 0.50000 0.24565 0.00000 1.00000
  Ca4 Ca 0.50000 0.75435 1.00000 1.00000
  Ca5 Ca 0.16491 0.74802 0.66949 1.00000
  Ca6 Ca 0.16491 0.25198 0.66949 1.00000
  Tl1 Tl 0.66600 0.50000 0.66631 1.00000
  Tl2 Tl 0.32242 1.00000 0.35603 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.67758 0.00000 0.64397 1.00000
  Tl5 Tl 0.33400 0.50000 0.33369 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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