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Te2RhI

Alexandria ALEX

Alex-ID: agm003136374 · Space group: C2/c (#15)

Basic Information

Formula
Te2RhI
Alex-ID
agm003136374
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
271.50
ų
Cell a
7.5488
Å
Cell b
8.3248
Å
Cell c
8.3248
Å
α angle
34.50
°
β angle
96.82
°
γ angle
83.18
°

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
0.2075
eV/atom
Formation energy
-0.1386
eV/atom
Corrected total energy
-31.4785
eV
Raw total energy
-31.4785
eV

Electronic Structure

Indirect band gap
0.2370
eV
Direct band gap
0.3486
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1349_spg15

Decomposition

Te8Rh4I RhI3 TeI4

Computed at

2015-09-11 17:19:32

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: agm003136374).

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 agm003136374
data_agm003136374
_cell_length_a     7.54878
_cell_length_b     8.32483
_cell_length_c     8.32483
_cell_angle_alpha  34.49901
_cell_angle_beta   96.82146
_cell_angle_gamma  83.17854
_cell_volume       271.50046
_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 0.34787 0.84787 1.00000
  I2 I 0.25000 0.65213 0.15213 1.00000
  Te1 Te 0.37443 0.11282 0.22372 1.00000
  Te2 Te 0.12557 0.72372 0.61282 1.00000
  Te3 Te 0.62557 0.88718 0.77628 1.00000
  Te4 Te 0.87443 0.27628 0.38718 1.00000
  Rh1 Rh 0.75000 0.95173 0.45173 1.00000
  Rh2 Rh 0.25000 0.04827 0.54827 1.00000
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