Navigation

HEAS Data Platform · Materials Science Database

Te2RhI

Alexandria ALEX

Alex-ID: agm003136366 · Space group: P4/mmm (#123)

Basic Information

Formula
Te2RhI
Alex-ID
agm003136366
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
194.74
ų
Cell a
7.6174
Å
Cell b
7.6174
Å
Cell c
6.3463
Å
α angle
53.12
°
β angle
53.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2RhI
I
2.00 · 25.0%
Te
4.00 · 50.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9761
eV/atom
Formation energy
0.6300
eV/atom
Corrected total energy
-25.3296
eV
Raw total energy
-25.3296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
5.3215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_814_spg123

Decomposition

Te8Rh4I RhI3 TeI4

Computed at

2015-09-11 13:13:14

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: agm003136366).

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 agm003136366
data_agm003136366
_cell_length_a     7.61740
_cell_length_b     7.61740
_cell_length_c     6.34631
_cell_angle_alpha  53.11982
_cell_angle_beta   53.11982
_cell_angle_gamma  90.00000
_cell_volume       194.73603
_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 0.75000 0.25000 0.50000 1.00000
  I2 I 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.74999 0.24999 0.00000 1.00000
  Te2 Te 0.25001 0.75001 0.00000 1.00000
  Te3 Te 0.24999 0.25001 0.00000 1.00000
  Te4 Te 0.75001 0.74999 0.00000 1.00000
  Rh1 Rh 0.75000 0.75000 0.50000 1.00000
  Rh2 Rh 0.25000 0.25000 0.50000 1.00000
Get direct link