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Ti3Co2Rh

Alexandria ALEX

Alex-ID: agm033782780 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ti3Co2Rh
Alex-ID
agm033782780
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
83.20
ų
Cell a
6.7807
Å
Cell b
6.7807
Å
Cell c
3.0036
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Co2Rh
Ti
3.00 · 50.0%
Co
2.00 · 33.3%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-0.4918
eV/atom
Corrected total energy
-48.2345
eV
Raw total energy
-48.2345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
6.2599
Total magnetisation
2.0532
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Ti11Co9Rh4 Ti2Rh TiCo

Computed at

2025-04-13 17:51:49

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: agm033782780).

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 agm033782780
data_agm033782780
_cell_length_a     6.78073
_cell_length_b     6.78073
_cell_length_c     3.00362
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.95247
_cell_volume       83.20280
_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 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.67323 0.32677 0.50000 1.00000
  Ti3 Ti 0.32677 0.67323 0.50000 1.00000
  Co1 Co 0.16480 0.83520 0.00000 1.00000
  Co2 Co 0.83520 0.16480 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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