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TiTe2Rh

Alexandria ALEX

Alex-ID: agm005779158 · Space group: P2_1/c (#14)

Basic Information

Formula
TiTe2Rh
Alex-ID
agm005779158
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
390.10
ų
Cell a
6.4384
Å
Cell b
8.1305
Å
Cell c
8.3390
Å
α angle
116.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiTe2Rh
Ti
4.00 · 25.0%
Te
8.00 · 50.0%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.5982
eV/atom
Corrected total energy
-95.6902
eV
Raw total energy
-95.6902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
13.0462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7271_spg14

Decomposition

Ti3Rh5 TiTe2 Te2Rh

Computed at

2023-07-13 17:40:27.711611

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: agm005779158).

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 agm005779158
data_agm005779158
_cell_length_a     6.43835
_cell_length_b     8.13053
_cell_length_c     8.33902
_cell_angle_alpha  116.66561
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       390.09629
_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
  Ti1 Ti 0.46619 0.18808 0.48183 1.00000
  Ti2 Ti 0.96619 0.31192 0.51817 1.00000
  Ti3 Ti 0.53381 0.81192 0.51817 1.00000
  Ti4 Ti 0.03381 0.68808 0.48183 1.00000
  Te1 Te 0.75193 0.08675 0.17912 1.00000
  Te2 Te 0.25193 0.41325 0.82088 1.00000
  Te3 Te 0.24807 0.91325 0.82088 1.00000
  Te4 Te 0.74807 0.58675 0.17912 1.00000
  Te5 Te 0.75486 0.65769 0.72530 1.00000
  Te6 Te 0.25486 0.84231 0.27470 1.00000
  Te7 Te 0.24514 0.34231 0.27470 1.00000
  Te8 Te 0.74514 0.15769 0.72530 1.00000
  Rh1 Rh 0.65714 0.43424 0.38633 1.00000
  Rh2 Rh 0.15714 0.06576 0.61367 1.00000
  Rh3 Rh 0.34286 0.56576 0.61367 1.00000
  Rh4 Rh 0.84286 0.93424 0.38633 1.00000
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