Navigation

HEAS Data Platform · Materials Science Database

Ti(CrRh)2

Alexandria ALEX

Alex-ID: agm012203271 · Space group: C2/c (#15)

Basic Information

Formula
Ti(CrRh)2
Alex-ID
agm012203271
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
136.34
ų
Cell a
5.2475
Å
Cell b
5.2475
Å
Cell c
6.4427
Å
α angle
73.25
°
β angle
73.25
°
γ angle
54.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(CrRh)2
Ti
2.00 · 20.0%
Cr
4.00 · 40.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2878
eV/atom
Formation energy
-0.1504
eV/atom
Corrected total energy
-85.1935
eV
Raw total energy
-85.1935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
11.1860
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

TiRh2 Cr

Computed at

2024-07-14 03:20:38.078851

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: agm012203271).

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 agm012203271
data_agm012203271
_cell_length_a     5.24749
_cell_length_b     5.24749
_cell_length_c     6.44272
_cell_angle_alpha  73.24984
_cell_angle_beta   73.24984
_cell_angle_gamma  54.32077
_cell_volume       136.33801
_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 0.35846 0.64154 0.25000 1.00000
  Ti2 Ti 0.64154 0.35846 0.75000 1.00000
  Cr1 Cr 0.87505 0.53065 0.37139 1.00000
  Cr2 Cr 0.46935 0.12495 0.12861 1.00000
  Cr3 Cr 0.12495 0.46935 0.62861 1.00000
  Cr4 Cr 0.53065 0.87505 0.87139 1.00000
  Rh1 Rh 0.94200 0.27308 0.03838 1.00000
  Rh2 Rh 0.72692 0.05800 0.46162 1.00000
  Rh3 Rh 0.05800 0.72692 0.96162 1.00000
  Rh4 Rh 0.27308 0.94200 0.53838 1.00000
Get direct link