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CsTl3Rh

Alexandria ALEX

Alex-ID: agm003136241 · Space group: Amm2 (#38)

Basic Information

Formula
CsTl3Rh
Alex-ID
agm003136241
Elements
3
Sites
5
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
158.58
ų
Cell a
3.4132
Å
Cell b
7.3195
Å
Cell c
7.3195
Å
α angle
119.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl3Rh
Cs
1.00 · 20.0%
Tl
3.00 · 60.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2003
eV/atom
Formation energy
0.1253
eV/atom
Corrected total energy
-14.6804
eV
Raw total energy
-14.6804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1279_spg38

Decomposition

CsTl3 Rh

Computed at

2016-01-16 22:10:30

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: agm003136241).

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 agm003136241
data_agm003136241
_cell_length_a     3.41320
_cell_length_b     7.31950
_cell_length_c     7.31950
_cell_angle_alpha  119.86517
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.57849
_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
  Cs1 Cs 0.50000 0.47928 0.52072 1.00000
  Tl1 Tl 0.50000 0.42357 0.99321 1.00000
  Tl2 Tl 0.50000 0.00679 0.57643 1.00000
  Tl3 Tl 0.00000 0.96669 0.03331 1.00000
  Rh1 Rh 0.00000 0.75172 0.24828 1.00000
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