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Tl3RhI

Alexandria ALEX

Alex-ID: agm003136331 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Tl3RhI
Alex-ID
agm003136331
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
595.31
ų
Cell a
13.1751
Å
Cell b
9.5345
Å
Cell c
9.5345
Å
α angle
96.50
°
β angle
130.24
°
γ angle
49.76
°

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
0.2342
eV/atom
Formation energy
-0.0320
eV/atom
Corrected total energy
-64.6424
eV
Raw total energy
-64.6424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
5.5227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2685_spg15

Decomposition

Tl Rh TlI

Computed at

2016-06-05 05:05:19

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: agm003136331).

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 agm003136331
data_agm003136331
_cell_length_a     13.17508
_cell_length_b     9.53454
_cell_length_c     9.53454
_cell_angle_alpha  96.49833
_cell_angle_beta   130.23979
_cell_angle_gamma  49.76021
_cell_volume       595.30783
_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 0.26289 0.29843 0.53526 1.00000
  I2 I 0.23711 0.03526 0.79843 1.00000
  I3 I 0.73711 0.70157 0.46474 1.00000
  I4 I 0.76289 0.96474 0.20157 1.00000
  Tl1 Tl 0.52684 0.30958 0.54520 1.00000
  Tl2 Tl 0.97316 0.04520 0.80958 1.00000
  Tl3 Tl 0.47316 0.69042 0.45480 1.00000
  Tl4 Tl 0.02684 0.95480 0.19042 1.00000
  Tl5 Tl 0.12143 0.21331 0.13441 1.00000
  Tl6 Tl 0.37857 0.63441 0.71331 1.00000
  Tl7 Tl 0.87857 0.78669 0.86559 1.00000
  Tl8 Tl 0.62143 0.36559 0.28669 1.00000
  Tl9 Tl 0.67135 0.73958 0.88380 1.00000
  Tl10 Tl 0.82865 0.38380 0.23958 1.00000
  Tl11 Tl 0.32865 0.26042 0.11620 1.00000
  Tl12 Tl 0.17135 0.61620 0.76042 1.00000
  Rh1 Rh 0.75000 0.98809 0.48809 1.00000
  Rh2 Rh 0.25000 0.01191 0.51191 1.00000
  Rh3 Rh 0.75000 0.37107 0.87107 1.00000
  Rh4 Rh 0.25000 0.62893 0.12893 1.00000
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