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HEAS Data Platform · Materials Science Database

Tl3RhI

Alexandria ALEX

Alex-ID: agm003136341 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Tl3RhI
Alex-ID
agm003136341
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
581.74
ų
Cell a
6.7702
Å
Cell b
12.0738
Å
Cell c
7.1167
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3RhI
I
4.00 · 20.0%
Tl
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3260
eV/atom
Formation energy
0.0598
eV/atom
Corrected total energy
-62.8062
eV
Raw total energy
-62.8062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
9.7816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1651_spg62

Decomposition

Tl Rh TlI

Computed at

2016-03-13 07:35:30

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: agm003136341).

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 agm003136341
data_agm003136341
_cell_length_a     6.77024
_cell_length_b     12.07378
_cell_length_c     7.11673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       581.73863
_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
  I1 I 0.00000 0.00000 0.50000 1.00000
  I2 I 0.50000 0.50000 0.00000 1.00000
  I3 I 0.50000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.95429 0.88004 0.89528 1.00000
  Tl2 Tl 0.54571 0.38004 0.39528 1.00000
  Tl3 Tl 0.54571 0.11996 0.39528 1.00000
  Tl4 Tl 0.04571 0.38004 0.10472 1.00000
  Tl5 Tl 0.04571 0.11996 0.10472 1.00000
  Tl6 Tl 0.45429 0.61996 0.60472 1.00000
  Tl7 Tl 0.45429 0.88004 0.60472 1.00000
  Tl8 Tl 0.95429 0.61996 0.89528 1.00000
  Tl9 Tl 0.72322 0.25000 0.80487 1.00000
  Tl10 Tl 0.77678 0.75000 0.30487 1.00000
  Tl11 Tl 0.27678 0.75000 0.19513 1.00000
  Tl12 Tl 0.22322 0.25000 0.69513 1.00000
  Rh1 Rh 0.90903 0.25000 0.44537 1.00000
  Rh2 Rh 0.59097 0.75000 0.94537 1.00000
  Rh3 Rh 0.09097 0.75000 0.55463 1.00000
  Rh4 Rh 0.40903 0.25000 0.05463 1.00000
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