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TiCo6Re

Alexandria ALEX

Alex-ID: agm005804209 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TiCo6Re
Alex-ID
agm005804209
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
365.29
ų
Cell a
6.1877
Å
Cell b
6.1877
Å
Cell c
10.1109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCo6Re
Ti
4.00 · 12.5%
Co
24.00 · 75.0%
Re
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.1294
eV/atom
Corrected total energy
-256.4840
eV
Raw total energy
-256.4840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
28.8424
Total magnetisation
1.0105
μB

Additional Information

Prototype ID

ABC6_17_spg65

Decomposition

TiCo3 CoRe Co

Computed at

2023-07-25 06:49:08.503067

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: agm005804209).

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 agm005804209
data_agm005804209
_cell_length_a     6.18768
_cell_length_b     6.18768
_cell_length_c     10.11086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.33081
_cell_volume       365.29375
_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 0.74947 0.25053 0.00000 1.00000
  Ti2 Ti 0.25053 0.74947 0.00000 1.00000
  Ti3 Ti 0.50000 0.50000 0.75471 1.00000
  Ti4 Ti 0.50000 0.50000 0.24529 1.00000
  Co1 Co 0.75192 0.24808 0.74602 1.00000
  Co2 Co 0.12222 0.37053 0.87298 1.00000
  Co3 Co 0.87778 0.62947 0.87298 1.00000
  Co4 Co 0.24808 0.75192 0.74602 1.00000
  Co5 Co 0.62947 0.87778 0.87298 1.00000
  Co6 Co 0.37053 0.12222 0.87298 1.00000
  Co7 Co 0.50000 0.50000 0.50000 1.00000
  Co8 Co 0.87935 0.62721 0.62278 1.00000
  Co9 Co 0.62721 0.87935 0.62278 1.00000
  Co10 Co 0.75192 0.24808 0.25398 1.00000
  Co11 Co 0.12065 0.37279 0.37722 1.00000
  Co12 Co 0.87935 0.62721 0.37722 1.00000
  Co13 Co 0.24808 0.75192 0.25398 1.00000
  Co14 Co 0.62721 0.87935 0.37722 1.00000
  Co15 Co 0.37279 0.12065 0.37722 1.00000
  Co16 Co 0.50000 0.50000 0.00000 1.00000
  Co17 Co 0.87778 0.62947 0.12702 1.00000
  Co18 Co 0.62947 0.87778 0.12702 1.00000
  Co19 Co 0.00000 0.00000 0.50000 1.00000
  Co20 Co 0.37279 0.12065 0.62278 1.00000
  Co21 Co 0.12065 0.37279 0.62278 1.00000
  Co22 Co 0.00000 0.00000 0.00000 1.00000
  Co23 Co 0.37053 0.12222 0.12702 1.00000
  Co24 Co 0.12222 0.37053 0.12702 1.00000
  Re1 Re 0.74744 0.25256 0.50000 1.00000
  Re2 Re 0.25256 0.74744 0.50000 1.00000
  Re3 Re 0.00000 0.00000 0.75519 1.00000
  Re4 Re 0.00000 0.00000 0.24481 1.00000
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