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Ti8Cr3Rh5

Alexandria ALEX

Alex-ID: agm044995879 · Space group: P4/mmm (#123)

Basic Information

Formula
Ti8Cr3Rh5
Alex-ID
agm044995879
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
230.71
ų
Cell a
6.1067
Å
Cell b
6.1067
Å
Cell c
6.1866
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8Cr3Rh5
Ti
8.00 · 50.0%
Cr
3.00 · 18.8%
Rh
5.00 · 31.3%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.5752
eV/atom
Corrected total energy
-137.9901
eV
Raw total energy
-137.9901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4153
Total magnetisation
-0.0132
μB

Additional Information

Prototype ID

A3B5C8_37_spg123

Decomposition

TiCr2 Ti3CrRh2 Ti2Rh

Computed at

2024-12-24 00:19:58

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: agm044995879).

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 agm044995879
data_agm044995879
_cell_length_a     6.10667
_cell_length_b     6.10667
_cell_length_c     6.18656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.70559
_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 0.74634 0.25366 0.26153 1.00000
  Ti2 Ti 0.74634 0.74634 0.26153 1.00000
  Ti3 Ti 0.74634 0.74634 0.73847 1.00000
  Ti4 Ti 0.25366 0.74634 0.26153 1.00000
  Ti5 Ti 0.74634 0.25366 0.73847 1.00000
  Ti6 Ti 0.25366 0.25366 0.26153 1.00000
  Ti7 Ti 0.25366 0.25366 0.73847 1.00000
  Ti8 Ti 0.25366 0.74634 0.73847 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
  Rh4 Rh 0.00000 0.00000 0.00000 1.00000
  Rh5 Rh 0.00000 0.50000 0.00000 1.00000
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