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Ti6MnIr2

Alexandria ALEX

Alex-ID: agm003487293 · Space group: Immm (#71)

Basic Information

Formula
Ti6MnIr2
Alex-ID
agm003487293
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
160.13
ų
Cell a
4.3081
Å
Cell b
5.9954
Å
Cell c
7.2173
Å
α angle
114.54
°
β angle
107.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6MnIr2
Ti
6.00 · 66.7%
Mn
1.00 · 11.1%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3366
eV/atom
Formation energy
-0.2383
eV/atom
Corrected total energy
-76.4060
eV
Raw total energy
-76.4060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1039
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

Ti4Ir Ti2MnIr

Computed at

2022-03-11 02:42:48.513721

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: agm003487293).

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 agm003487293
data_agm003487293
_cell_length_a     4.30810
_cell_length_b     5.99545
_cell_length_c     7.21730
_cell_angle_alpha  114.54150
_cell_angle_beta   107.41788
_cell_angle_gamma  90.00000
_cell_volume       160.13083
_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 0.16096 0.40418 0.32177 1.00000
  Ti2 Ti 0.83904 0.08241 0.67823 1.00000
  Ti3 Ti 0.83904 0.59582 0.67823 1.00000
  Ti4 Ti 0.50000 0.23795 1.00000 1.00000
  Ti5 Ti 0.16096 0.91759 0.32177 1.00000
  Ti6 Ti 0.50000 0.76205 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.66653 0.66661 0.33321 1.00000
  Ir2 Ir 0.33347 0.33339 0.66679 1.00000
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