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Cs2TiRh

Alexandria ALEX

Alex-ID: agm005495037 · Space group: I-42d (#122)

Basic Information

Formula
Cs2TiRh
Alex-ID
agm005495037
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
439.02
ų
Cell a
10.0313
Å
Cell b
10.0313
Å
Cell c
10.0313
Å
α angle
93.02
°
β angle
93.02
°
γ angle
153.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TiRh
Cs
4.00 · 50.0%
Ti
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0229
eV/atom
Formation energy
0.6446
eV/atom
Corrected total energy
-28.7620
eV
Raw total energy
-28.7620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.9083
Total magnetisation
3.5096
μB

Additional Information

Prototype ID

ABC2_1069_spg122

Decomposition

TiRh Cs

Computed at

2023-03-21 04:53:20.226368

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: agm005495037).

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 agm005495037
data_agm005495037
_cell_length_a     10.03128
_cell_length_b     10.03128
_cell_length_c     10.03128
_cell_angle_alpha  93.02076
_cell_angle_beta   93.02076
_cell_angle_gamma  153.45765
_cell_volume       439.01973
_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
  Cs1 Cs 0.04916 0.37500 0.17416 1.00000
  Cs2 Cs 0.20084 0.87500 0.82584 1.00000
  Cs3 Cs 0.12500 0.95084 0.32584 1.00000
  Cs4 Cs 0.62500 0.79916 0.67416 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
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