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Ti6FeCo2

Alexandria ALEX

Alex-ID: agm005642443 · Space group: Immm (#71)

Basic Information

Formula
Ti6FeCo2
Alex-ID
agm005642443
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
265.54
ų
Cell a
7.0160
Å
Cell b
7.0160
Å
Cell c
7.0160
Å
α angle
110.80
°
β angle
110.47
°
γ angle
107.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6FeCo2
Ti
12.00 · 66.7%
Fe
2.00 · 11.1%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.2225
eV/atom
Corrected total energy
-144.1639
eV
Raw total energy
-144.1639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
21.5063
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Ti2Co Ti6Fe3Co2 Ti

Computed at

2023-07-09 19:44:51.462745

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: agm005642443).

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 agm005642443
data_agm005642443
_cell_length_a     7.01604
_cell_length_b     7.01604
_cell_length_c     7.01603
_cell_angle_alpha  110.80331
_cell_angle_beta   110.47276
_cell_angle_gamma  107.16215
_cell_volume       265.53571
_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 0.54663 0.72636 0.82026 1.00000
  Ti2 Ti 0.45337 0.27364 0.17974 1.00000
  Ti3 Ti 0.09390 0.27364 0.82026 1.00000
  Ti4 Ti 0.90610 0.72636 0.17974 1.00000
  Ti5 Ti 0.80917 0.75012 0.55929 1.00000
  Ti6 Ti 0.19083 0.24988 0.44071 1.00000
  Ti7 Ti 0.19083 0.75012 0.94095 1.00000
  Ti8 Ti 0.80917 0.24988 0.05905 1.00000
  Ti9 Ti 0.71969 0.39440 0.67470 1.00000
  Ti10 Ti 0.28031 0.60560 0.32530 1.00000
  Ti11 Ti 0.28031 0.95501 0.67470 1.00000
  Ti12 Ti 0.71969 0.04499 0.32530 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.35546 0.85546 1.00000
  Co2 Co 0.50000 0.64454 0.14454 1.00000
  Co3 Co 0.64852 0.00000 0.64852 1.00000
  Co4 Co 0.35148 1.00000 0.35148 1.00000
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