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TiCu2Rh3Se8

Alexandria ALEX

Alex-ID: agm040669229 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
TiCu2Rh3Se8
Alex-ID
agm040669229
Elements
4
Sites
28
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
566.36
ų
Cell a
7.2525
Å
Cell b
7.5079
Å
Cell c
10.4012
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCu2Rh3Se8
Ti
2.00 · 7.1%
Cu
4.00 · 14.3%
Rh
6.00 · 21.4%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5325
eV/atom
Corrected total energy
-147.0427
eV
Raw total energy
-147.0427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_816_spg51

Decomposition

Cu(RhSe2)2 TiSe2 Cu

Computed at

2024-12-24 00:51:19

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: agm040669229).

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 agm040669229
data_agm040669229
_cell_length_a     7.25250
_cell_length_b     7.50793
_cell_length_c     10.40121
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       566.35910
_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 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.25000 0.50000 0.86488 1.00000
  Cu2 Cu 0.25000 0.00000 0.60766 1.00000
  Cu3 Cu 0.75000 0.50000 0.13512 1.00000
  Cu4 Cu 0.75000 0.00000 0.39234 1.00000
  Rh1 Rh 0.75000 0.24545 0.75756 1.00000
  Rh2 Rh 0.25000 0.24545 0.24244 1.00000
  Rh3 Rh 0.75000 0.75455 0.75756 1.00000
  Rh4 Rh 0.25000 0.75455 0.24244 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
  Rh6 Rh 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.25000 0.27132 0.48267 1.00000
  Se2 Se 0.75000 0.24166 0.00179 1.00000
  Se3 Se 0.25000 0.75834 0.99821 1.00000
  Se4 Se 0.75000 0.72868 0.51733 1.00000
  Se5 Se 0.52479 0.50000 0.73978 1.00000
  Se6 Se 0.48833 0.00000 0.24716 1.00000
  Se7 Se 0.02479 0.50000 0.26022 1.00000
  Se8 Se 0.98833 0.00000 0.75284 1.00000
  Se9 Se 0.75000 0.75834 0.00179 1.00000
  Se10 Se 0.25000 0.72868 0.48267 1.00000
  Se11 Se 0.75000 0.27132 0.51733 1.00000
  Se12 Se 0.25000 0.24166 0.99821 1.00000
  Se13 Se 0.01167 0.00000 0.24716 1.00000
  Se14 Se 0.97521 0.50000 0.73978 1.00000
  Se15 Se 0.51167 0.00000 0.75284 1.00000
  Se16 Se 0.47521 0.50000 0.26022 1.00000
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