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Ti6Mn3Co2Ir

Alexandria ALEX

Alex-ID: agm044448057 · Space group: Cmmm (#65)

Basic Information

Formula
Ti6Mn3Co2Ir
Alex-ID
agm044448057
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
161.24
ų
Cell a
6.6917
Å
Cell b
6.6917
Å
Cell c
5.9940
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Mn3Co2Ir
Ti
6.00 · 50.0%
Mn
3.00 · 25.0%
Co
2.00 · 16.7%
Ir
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.4842
eV/atom
Corrected total energy
-103.7972
eV
Raw total energy
-103.7972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0516
eV
DOS at Fermi level
5.0065
Total magnetisation
0.2577
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Ti2MnIr Ti2MnCo

Computed at

2024-09-25 05:56:02.960586

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: agm044448057).

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 agm044448057
data_agm044448057
_cell_length_a     6.69172
_cell_length_b     6.69172
_cell_length_c     5.99401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.07735
_cell_volume       161.24122
_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 0.33109 0.66891 0.25854 1.00000
  Ti2 Ti 0.00000 0.00000 0.73796 1.00000
  Ti3 Ti 0.66891 0.33109 0.74146 1.00000
  Ti4 Ti 0.66891 0.33109 0.25854 1.00000
  Ti5 Ti 0.00000 0.00000 0.26204 1.00000
  Ti6 Ti 0.33109 0.66891 0.74146 1.00000
  Mn1 Mn 0.83331 0.16669 0.50000 1.00000
  Mn2 Mn 0.16669 0.83331 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.16711 0.83289 0.00000 1.00000
  Co2 Co 0.83289 0.16711 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
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