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Ti6CoIr3Rh2

Alexandria ALEX

Alex-ID: agm035977462 · Space group: Cmmm (#65)

Basic Information

Formula
Ti6CoIr3Rh2
Alex-ID
agm035977462
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
177.30
ų
Cell a
6.6935
Å
Cell b
6.6935
Å
Cell c
6.6096
Å
α angle
90.00
°
β angle
90.00
°
γ angle
36.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6CoIr3Rh2
Ti
6.00 · 50.0%
Co
1.00 · 8.3%
Ir
3.00 · 25.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.7259
eV/atom
Corrected total energy
-104.4900
eV
Raw total energy
-104.4900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.0575
Total magnetisation
1.5944
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Ti3CoIr2 Ti3Co2Ir Ti2IrRh

Computed at

2024-08-25 00:06:43.162542

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: agm035977462).

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 agm035977462
data_agm035977462
_cell_length_a     6.69353
_cell_length_b     6.69353
_cell_length_c     6.60958
_cell_angle_alpha  90.00221
_cell_angle_beta   90.00221
_cell_angle_gamma  36.77950
_cell_volume       177.30494
_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 0.33658 0.33658 0.75416 1.00000
  Ti2 Ti 0.66341 0.66341 0.75432 1.00000
  Ti3 Ti 0.66342 0.66342 0.24584 1.00000
  Ti4 Ti 0.99999 0.99999 0.75883 1.00000
  Ti5 Ti 0.00001 0.00001 0.24117 1.00000
  Ti6 Ti 0.33659 0.33659 0.24568 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.83252 0.83252 0.49989 1.00000
  Ir3 Ir 0.16748 0.16748 0.50011 1.00000
  Rh1 Rh 0.83431 0.83431 0.99995 1.00000
  Rh2 Rh 0.16569 0.16569 0.00005 1.00000
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