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Ba2Tl5Cd4

Alexandria ALEX

Alex-ID: agm005666393 · Space group: Fmmm (#69)

Basic Information

Formula
Ba2Tl5Cd4
Alex-ID
agm005666393
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
360.19
ų
Cell a
7.1238
Å
Cell b
6.7067
Å
Cell c
9.5840
Å
α angle
78.62
°
β angle
68.18
°
γ angle
57.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tl5Cd4
Ba
2.00 · 18.2%
Tl
5.00 · 45.5%
Cd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0927
eV/atom
Formation energy
-0.1534
eV/atom
Corrected total energy
-21.0580
eV
Raw total energy
-21.0580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

BaTl3Cd BaTl3 BaCd11

Computed at

2023-06-21 11:22:09.261521

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: agm005666393).

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 agm005666393
data_agm005666393
_cell_length_a     7.12383
_cell_length_b     6.70667
_cell_length_c     9.58399
_cell_angle_alpha  78.61591
_cell_angle_beta   68.18241
_cell_angle_gamma  57.92015
_cell_volume       360.18911
_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
  Ba1 Ba 0.86005 0.00000 0.27989 1.00000
  Ba2 Ba 0.13995 0.00000 0.72011 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 0.25000 0.50000 0.50000 1.00000
  Tl5 Tl 0.75000 0.50000 0.50000 1.00000
  Cd1 Cd 0.51802 0.25708 0.70688 1.00000
  Cd2 Cd 0.48198 0.74292 0.29312 1.00000
  Cd3 Cd 0.22490 0.25708 0.29312 1.00000
  Cd4 Cd 0.77510 0.74292 0.70688 1.00000
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