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Ba2Tl6Rh

Alexandria ALEX

Alex-ID: agm005809989 · Space group: Fm-3m (#225)

Basic Information

Formula
Ba2Tl6Rh
Alex-ID
agm005809989
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
275.13
ų
Cell a
7.3040
Å
Cell b
7.3040
Å
Cell c
7.3016
Å
α angle
59.95
°
β angle
59.95
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tl6Rh
Ba
2.00 · 22.2%
Tl
6.00 · 66.7%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-0.2128
eV/atom
Corrected total energy
-27.3102
eV
Raw total energy
-27.3102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

BaTl3 Rh

Computed at

2023-07-09 07:02:29.606686

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: agm005809989).

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 agm005809989
data_agm005809989
_cell_length_a     7.30396
_cell_length_b     7.30396
_cell_length_c     7.30159
_cell_angle_alpha  59.94629
_cell_angle_beta   59.94629
_cell_angle_gamma  59.96322
_cell_volume       275.13458
_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 0.24994 0.24994 0.24954 1.00000
  Ba2 Ba 0.75006 0.75006 0.75046 1.00000
  Tl1 Tl 0.22833 0.22833 0.77092 1.00000
  Tl2 Tl 0.22840 0.77151 0.22839 1.00000
  Tl3 Tl 0.77160 0.22849 0.77161 1.00000
  Tl4 Tl 0.77151 0.22840 0.22839 1.00000
  Tl5 Tl 0.22849 0.77160 0.77161 1.00000
  Tl6 Tl 0.77167 0.77167 0.22908 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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