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Ba2Tl2Rh3

Alexandria ALEX

Alex-ID: agm003312908 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Tl2Rh3
Alex-ID
agm003312908
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.46
ų
Cell a
4.6171
Å
Cell b
6.5099
Å
Cell c
7.3066
Å
α angle
118.57
°
β angle
90.00
°
γ angle
110.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tl2Rh3
Ba
2.00 · 28.6%
Tl
2.00 · 28.6%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1102
eV/atom
Formation energy
-0.1452
eV/atom
Corrected total energy
-31.6485
eV
Raw total energy
-31.6485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_290_spg12

Decomposition

BaTlRh Rh

Computed at

2022-02-03 21:32:15.963646

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: agm003312908).

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 agm003312908
data_agm003312908
_cell_length_a     4.61711
_cell_length_b     6.50993
_cell_length_c     7.30658
_cell_angle_alpha  118.56666
_cell_angle_beta   90.00000
_cell_angle_gamma  110.77021
_cell_volume       176.45680
_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 0.84420 0.68841 0.22438 1.00000
  Ba2 Ba 0.15580 0.31159 0.77562 1.00000
  Tl1 Tl 0.85858 0.71716 0.73150 1.00000
  Tl2 Tl 0.14142 0.28284 0.26850 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.57400 0.14800 0.42103 1.00000
  Rh3 Rh 0.42600 0.85200 0.57897 1.00000
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