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Ti5Mn2Al2Co

Alexandria ALEX

Alex-ID: agm005131222 · Space group: P4/mbm (#127)

Basic Information

Formula
Ti5Mn2Al2Co
Alex-ID
agm005131222
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
302.21
ų
Cell a
3.0175
Å
Cell b
10.0076
Å
Cell c
10.0076
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Mn2Al2Co
Ti
10.00 · 50.0%
Mn
4.00 · 20.0%
Al
4.00 · 20.0%
Co
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2218
eV/atom
Formation energy
-0.1704
eV/atom
Corrected total energy
-148.2645
eV
Raw total energy
-148.2645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6502
Total magnetisation
0.0081
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Ti2MnCo Ti3Al Ti2MnAl Ti13Al9Co8

Computed at

2022-07-14 11:17:01.789324

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: agm005131222).

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 agm005131222
data_agm005131222
_cell_length_a     3.01753
_cell_length_b     10.00760
_cell_length_c     10.00760
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.21167
_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 0.50000 0.19417 0.07114 1.00000
  Ti2 Ti 0.50000 0.80583 0.92886 1.00000
  Ti3 Ti 0.50000 0.07114 0.80583 1.00000
  Ti4 Ti 0.50000 0.69417 0.42886 1.00000
  Ti5 Ti 0.50000 0.92886 0.19417 1.00000
  Ti6 Ti 0.50000 0.30583 0.57114 1.00000
  Ti7 Ti 0.50000 0.57114 0.69417 1.00000
  Ti8 Ti 0.50000 0.42886 0.30583 1.00000
  Ti9 Ti 0.50000 0.50000 0.00000 1.00000
  Ti10 Ti 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.13407 0.63407 1.00000
  Mn2 Mn 0.00000 0.86593 0.36593 1.00000
  Mn3 Mn 0.00000 0.63407 0.86593 1.00000
  Mn4 Mn 0.00000 0.36593 0.13407 1.00000
  Al1 Al 0.00000 0.67249 0.17249 1.00000
  Al2 Al 0.00000 0.32751 0.82751 1.00000
  Al3 Al 0.00000 0.17249 0.32751 1.00000
  Al4 Al 0.00000 0.82751 0.67249 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
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