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Ca5TlBi4

Alexandria ALEX

Alex-ID: agm006128366 · Space group: Immm (#71)

Basic Information

Formula
Ca5TlBi4
Alex-ID
agm006128366
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
332.00
ų
Cell a
4.7711
Å
Cell b
8.8129
Å
Cell c
8.8129
Å
α angle
71.93
°
β angle
74.29
°
γ angle
74.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5TlBi4
Ca
5.00 · 50.0%
Tl
1.00 · 10.0%
Bi
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
-0.6279
eV/atom
Corrected total energy
-34.1793
eV
Raw total energy
-34.1793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_437_spg71

Decomposition

Ca16Bi11 Ca11TlBi9 Tl

Computed at

2023-10-10 18:25:00

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: agm006128366).

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 agm006128366
data_agm006128366
_cell_length_a     4.77112
_cell_length_b     8.81287
_cell_length_c     8.81287
_cell_angle_alpha  71.93221
_cell_angle_beta   74.29462
_cell_angle_gamma  74.29463
_cell_volume       331.99863
_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 0.59876 0.33428 0.96820 1.00000
  Ca2 Ca 0.90124 0.03180 0.66572 1.00000
  Ca3 Ca 0.75000 0.50000 0.50000 1.00000
  Ca4 Ca 0.59876 0.96820 0.33428 1.00000
  Ca5 Ca 0.90124 0.66572 0.03180 1.00000
  Tl1 Tl 0.25000 0.00000 0.00000 1.00000
  Bi1 Bi 0.25000 0.29918 0.70082 1.00000
  Bi2 Bi 0.99970 0.25030 0.25030 1.00000
  Bi3 Bi 0.50030 0.74970 0.74970 1.00000
  Bi4 Bi 0.25000 0.70082 0.29918 1.00000
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