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Ti5Mn2Ir2Ru

Alexandria ALEX

Alex-ID: agm033984723 · Space group: P4/m (#83)

Alexandria Database API

Basic Information

Formula
Ti5Mn2Ir2Ru
Alex-ID
agm033984723
Elements
4
Sites
20
Space group
P4/m (#83)
Crystal system
tetragonal
Volume
284.90
ų
Cell a
9.6503
Å
Cell b
9.6503
Å
Cell c
3.0593
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Mn2Ir2Ru
Ti
10.00 · 50.0%
Mn
4.00 · 20.0%
Ir
4.00 · 20.0%
Ru
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.6708
eV/atom
Corrected total energy
-183.0389
eV
Raw total energy
-183.0389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Ti2MnIr TiRu

Computed at

2024-10-26 07:20:02.344182

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: agm033984723).

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 agm033984723
data_agm033984723
_cell_length_a     9.65030
_cell_length_b     9.65030
_cell_length_c     3.05926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.90343
_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 0.60355 0.70692 0.50000 1.00000
  Ti2 Ti 0.39645 0.29308 0.50000 1.00000
  Ti3 Ti 0.70692 0.39645 0.50000 1.00000
  Ti4 Ti 0.19770 0.90354 0.50000 1.00000
  Ti5 Ti 0.29308 0.60355 0.50000 1.00000
  Ti6 Ti 0.80230 0.09646 0.50000 1.00000
  Ti7 Ti 0.09646 0.19770 0.50000 1.00000
  Ti8 Ti 0.90354 0.80230 0.50000 1.00000
  Ti9 Ti 0.00000 0.50000 0.50000 1.00000
  Ti10 Ti 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.10082 0.69861 0.00000 1.00000
  Mn2 Mn 0.89918 0.30139 0.00000 1.00000
  Mn3 Mn 0.69861 0.89918 0.00000 1.00000
  Mn4 Mn 0.30139 0.10082 0.00000 1.00000
  Ir1 Ir 0.60114 0.19891 0.00000 1.00000
  Ir2 Ir 0.39886 0.80109 0.00000 1.00000
  Ir3 Ir 0.19891 0.39886 0.00000 1.00000
  Ir4 Ir 0.80109 0.60114 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
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