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Cs3Ti3Rh2

Alexandria ALEX

Alex-ID: agm010058029 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Cs3Ti3Rh2
Alex-ID
agm010058029
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
621.78
ų
Cell a
12.2800
Å
Cell b
12.2800
Å
Cell c
4.7611
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ti3Rh2
Cs
6.00 · 37.5%
Ti
6.00 · 37.5%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
1.3059
eV/atom
Formation energy
0.8819
eV/atom
Corrected total energy
-67.8041
eV
Raw total energy
-67.8041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.8497
Total magnetisation
0.9412
μB

Additional Information

Prototype ID

A2B3C3_1508_spg193

Decomposition

TiRh Ti2Rh Cs

Computed at

2024-06-01 23:44:25.455258

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: agm010058029).

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 agm010058029
data_agm010058029
_cell_length_a     12.28004
_cell_length_b     12.28004
_cell_length_c     4.76113
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       621.78465
_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 0.62392 0.00000 0.75000 1.00000
  Cs2 Cs 0.37608 0.37608 0.75000 1.00000
  Cs3 Cs 0.00000 0.62392 0.75000 1.00000
  Cs4 Cs 0.37608 0.00000 0.25000 1.00000
  Cs5 Cs 0.62392 0.62392 0.25000 1.00000
  Cs6 Cs 0.00000 0.37608 0.25000 1.00000
  Ti1 Ti 0.11936 0.00000 0.75000 1.00000
  Ti2 Ti 0.88064 0.88064 0.75000 1.00000
  Ti3 Ti 0.00000 0.11936 0.75000 1.00000
  Ti4 Ti 0.88064 0.00000 0.25000 1.00000
  Ti5 Ti 0.11936 0.11936 0.25000 1.00000
  Ti6 Ti 0.00000 0.88064 0.25000 1.00000
  Rh1 Rh 0.33333 0.66667 0.00000 1.00000
  Rh2 Rh 0.66667 0.33333 0.50000 1.00000
  Rh3 Rh 0.66667 0.33333 0.00000 1.00000
  Rh4 Rh 0.33333 0.66667 0.50000 1.00000
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