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Ti6MnCo5

Alexandria ALEX

Alex-ID: agm063484087 · Space group: Cmmm (#65)

Basic Information

Formula
Ti6MnCo5
Alex-ID
agm063484087
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
157.71
ų
Cell a
6.6483
Å
Cell b
6.6483
Å
Cell c
5.9395
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6MnCo5
Ti
6.00 · 50.0%
Mn
1.00 · 8.3%
Co
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.3833
eV/atom
Corrected total energy
-96.7579
eV
Raw total energy
-96.7579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
9.8732
Total magnetisation
2.8517
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Ti3MnCo2 TiCo

Computed at

2025-02-06 18:08:02

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: agm063484087).

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 agm063484087
data_agm063484087
_cell_length_a     6.64827
_cell_length_b     6.64827
_cell_length_c     5.93947
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.07543
_cell_volume       157.71302
_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 0.66538 0.33462 0.24934 1.00000
  Ti2 Ti 0.66538 0.33462 0.75066 1.00000
  Ti3 Ti 0.00000 0.00000 0.75210 1.00000
  Ti4 Ti 0.00000 0.00000 0.24790 1.00000
  Ti5 Ti 0.33462 0.66538 0.24934 1.00000
  Ti6 Ti 0.33462 0.66538 0.75066 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.83245 0.16755 0.50000 1.00000
  Co2 Co 0.16767 0.83233 0.00000 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Co4 Co 0.83233 0.16767 0.00000 1.00000
  Co5 Co 0.16755 0.83245 0.50000 1.00000
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