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Tl4Rh3

Alexandria ALEX

Alex-ID: agm005488297 · Space group: P6/mmm (#191)

Basic Information

Formula
Tl4Rh3
Alex-ID
agm005488297
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
144.08
ų
Cell a
5.5569
Å
Cell b
5.5569
Å
Cell c
5.3877
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Rh3
Tl
4.00 · 57.1%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3074
eV/atom
Formation energy
0.3074
eV/atom
Corrected total energy
-29.3674
eV
Raw total energy
-29.3674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7676
Total magnetisation
0.8607
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

Rh Tl

Computed at

2023-03-18 01:17:28.294919

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: agm005488297).

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 agm005488297
data_agm005488297
_cell_length_a     5.55690
_cell_length_b     5.55690
_cell_length_c     5.38770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       144.07829
_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
  Tl1 Tl 0.00000 0.00000 0.24689 1.00000
  Tl2 Tl 0.00000 0.00000 0.75311 1.00000
  Tl3 Tl 0.66667 0.33333 0.50000 1.00000
  Tl4 Tl 0.33333 0.66667 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
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