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Te2RhI

Alexandria ALEX

Alex-ID: agm003136359 · Space group: Cm (#8)

Basic Information

Formula
Te2RhI
Alex-ID
agm003136359
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
245.61
ų
Cell a
6.9869
Å
Cell b
6.1610
Å
Cell c
6.6903
Å
α angle
89.58
°
β angle
121.48
°
γ angle
90.02
°

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
0.1389
eV/atom
Formation energy
-0.2072
eV/atom
Corrected total energy
-32.0273
eV
Raw total energy
-32.0273
eV

Electronic Structure

Indirect band gap
0.2370
eV
Direct band gap
0.4102
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1414_spg8

Decomposition

Te8Rh4I RhI3 TeI4

Computed at

2015-06-27 02:06:21

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: agm003136359).

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 agm003136359
data_agm003136359
_cell_length_a     6.98689
_cell_length_b     6.16104
_cell_length_c     6.69028
_cell_angle_alpha  89.58276
_cell_angle_beta   121.47536
_cell_angle_gamma  90.01633
_cell_volume       245.61067
_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 0.59682 0.18756 0.66955 1.00000
  I2 I 0.43438 0.70522 0.34427 1.00000
  Te1 Te 0.94747 0.04070 0.37079 1.00000
  Te2 Te 0.09242 0.52791 0.66058 1.00000
  Te3 Te 0.79908 0.55635 0.07376 1.00000
  Te4 Te 0.27583 0.20468 0.02743 1.00000
  Rh1 Rh 0.18351 0.36449 0.34040 1.00000
  Rh2 Rh 0.68119 0.36447 0.34040 1.00000
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