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Ba3TlRh

Alexandria ALEX

Alex-ID: agm005756239 · Space group: C2/m (#12)

Basic Information

Formula
Ba3TlRh
Alex-ID
agm005756239
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
429.76
ų
Cell a
4.7102
Å
Cell b
8.9844
Å
Cell c
10.9396
Å
α angle
77.37
°
β angle
77.57
°
γ angle
74.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3TlRh
Ba
6.00 · 60.0%
Tl
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-0.2091
eV/atom
Corrected total energy
-33.0631
eV
Raw total energy
-33.0631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
8.8943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1539_spg12

Decomposition

Ba3Rh BaTl BaRh

Computed at

2023-07-05 14:17:49.689909

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: agm005756239).

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 agm005756239
data_agm005756239
_cell_length_a     4.71020
_cell_length_b     8.98444
_cell_length_c     10.93958
_cell_angle_alpha  77.36559
_cell_angle_beta   77.56789
_cell_angle_gamma  74.80345
_cell_volume       429.76414
_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 0.83803 0.01843 0.30551 1.00000
  Ba2 Ba 0.16197 0.98157 0.69449 1.00000
  Ba3 Ba 0.63024 0.70600 0.03352 1.00000
  Ba4 Ba 0.36976 0.29400 0.96648 1.00000
  Ba5 Ba 0.87140 0.57452 0.68268 1.00000
  Ba6 Ba 0.12860 0.42548 0.31732 1.00000
  Tl1 Tl 0.43607 0.71011 0.41776 1.00000
  Tl2 Tl 0.56393 0.28989 0.58224 1.00000
  Rh1 Rh 0.23964 0.66850 0.85223 1.00000
  Rh2 Rh 0.76036 0.33150 0.14777 1.00000
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