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Ca3Tl2Bi3

Alexandria ALEX

Alex-ID: agm009223973 · Space group: Immm (#71)

Basic Information

Formula
Ca3Tl2Bi3
Alex-ID
agm009223973
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
248.23
ų
Cell a
11.7517
Å
Cell b
11.7517
Å
Cell c
11.7517
Å
α angle
157.92
°
β angle
155.97
°
γ angle
32.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Tl2Bi3
Ca
3.00 · 37.5%
Tl
2.00 · 25.0%
Bi
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.5118
eV/atom
Corrected total energy
-26.4758
eV
Raw total energy
-26.4758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_13_spg12

Decomposition

Ca11TlBi9 Tl5Bi Tl2Bi

Computed at

2024-03-10 04:51:20.337060

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: agm009223973).

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 agm009223973
data_agm009223973
_cell_length_a     11.75165
_cell_length_b     11.75165
_cell_length_c     11.75165
_cell_angle_alpha  157.91916
_cell_angle_beta   155.96892
_cell_angle_gamma  32.86209
_cell_volume       248.22921
_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 0.37170 0.87170 0.50000 1.00000
  Ca2 Ca 0.62830 0.12830 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.75013 0.75013 0.00000 1.00000
  Tl2 Tl 0.24987 0.24987 0.00000 1.00000
  Bi1 Bi 0.87897 0.37897 0.50000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Bi3 Bi 0.12103 0.62103 0.50000 1.00000
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