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Ba3Tl2Rh3

Alexandria ALEX

Alex-ID: agm010072079 · Space group: Cmcm (#63)

Basic Information

Formula
Ba3Tl2Rh3
Alex-ID
agm010072079
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
454.08
ų
Cell a
6.6592
Å
Cell b
6.6592
Å
Cell c
15.8471
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Tl2Rh3
Ba
6.00 · 37.5%
Tl
4.00 · 25.0%
Rh
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.2336
eV/atom
Corrected total energy
-68.8486
eV
Raw total energy
-68.8486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_192_spg2

Decomposition

Ba2TlRh2 BaTlRh

Computed at

2024-03-31 21:43:16

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: agm010072079).

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 agm010072079
data_agm010072079
_cell_length_a     6.65917
_cell_length_b     6.65917
_cell_length_c     15.84710
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.74657
_cell_volume       454.08409
_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 0.07419 0.92581 0.38269 1.00000
  Ba2 Ba 0.92581 0.07419 0.88269 1.00000
  Ba3 Ba 0.07419 0.92581 0.11731 1.00000
  Ba4 Ba 0.92581 0.07419 0.61731 1.00000
  Ba5 Ba 0.35419 0.64581 0.25000 1.00000
  Ba6 Ba 0.64581 0.35419 0.75000 1.00000
  Tl1 Tl 0.21583 0.78417 0.91907 1.00000
  Tl2 Tl 0.78417 0.21583 0.41907 1.00000
  Tl3 Tl 0.21583 0.78417 0.58093 1.00000
  Tl4 Tl 0.78417 0.21583 0.08093 1.00000
  Rh1 Rh 0.40373 0.59627 0.47042 1.00000
  Rh2 Rh 0.59627 0.40373 0.97042 1.00000
  Rh3 Rh 0.40373 0.59627 0.02958 1.00000
  Rh4 Rh 0.59627 0.40373 0.52958 1.00000
  Rh5 Rh 0.69230 0.30770 0.25000 1.00000
  Rh6 Rh 0.30770 0.69230 0.75000 1.00000
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