Navigation

HEAS Data Platform · Materials Science Database

BaTlCdRh

Alexandria ALEX

Alex-ID: agm005192286 · Space group: R3m (#160)

Basic Information

Formula
BaTlCdRh
Alex-ID
agm005192286
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
116.27
ų
Cell a
4.7906
Å
Cell b
4.7906
Å
Cell c
6.4707
Å
α angle
68.27
°
β angle
68.27
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTlCdRh
Ba
1.00 · 25.0%
Tl
1.00 · 25.0%
Cd
1.00 · 25.0%
Rh
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
-0.2036
eV/atom
Corrected total energy
-13.3786
eV
Raw total energy
-13.3786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_151_spg8

Decomposition

Ba3(TlRh)4 Ba3Tl3Rh2 BaCd3Rh2 BaTl2

Computed at

2022-07-10 16:53:21.024624

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: agm005192286).

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 agm005192286
data_agm005192286
_cell_length_a     4.79058
_cell_length_b     4.79058
_cell_length_c     6.47074
_cell_angle_alpha  68.27373
_cell_angle_beta   68.27373
_cell_angle_gamma  60.00000
_cell_volume       116.26557
_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 0.81278 0.81278 0.56167 1.00000
  Tl1 Tl 0.01659 0.01659 0.95024 1.00000
  Cd1 Cd 0.27438 0.27438 0.17687 1.00000
  Rh1 Rh 0.62213 0.62213 0.13361 1.00000
Get direct link