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TiRhSe4

Alexandria ALEX

Alex-ID: agm005889482 · Space group: Imma (#74)

Basic Information

Formula
TiRhSe4
Alex-ID
agm005889482
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
258.72
ų
Cell a
7.0398
Å
Cell b
7.5221
Å
Cell c
7.0997
Å
α angle
58.01
°
β angle
60.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiRhSe4
Ti
2.00 · 16.7%
Rh
2.00 · 16.7%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-0.6798
eV/atom
Corrected total energy
-66.5751
eV
Raw total energy
-66.5751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1859_spg74

Decomposition

TiSe2 RhSe2

Computed at

2023-07-31 14:13:53.865631

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: agm005889482).

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 agm005889482
data_agm005889482
_cell_length_a     7.03982
_cell_length_b     7.52207
_cell_length_c     7.09966
_cell_angle_alpha  58.01154
_cell_angle_beta   60.27844
_cell_angle_gamma  90.00000
_cell_volume       258.71705
_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 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.22685 0.23812 0.52375 1.00000
  Se2 Se 0.25896 0.26223 0.98209 1.00000
  Se3 Se 0.25896 0.75569 0.98209 1.00000
  Se4 Se 0.74940 0.23812 0.52375 1.00000
  Se5 Se 0.25060 0.76188 0.47625 1.00000
  Se6 Se 0.74104 0.73777 0.01791 1.00000
  Se7 Se 0.74104 0.24431 0.01791 1.00000
  Se8 Se 0.77315 0.76188 0.47625 1.00000
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