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Ti6Mn2Ru3

Alexandria ALEX

Alex-ID: agm028844355 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti6Mn2Ru3
Alex-ID
agm028844355
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
158.32
ų
Cell a
17.1157
Å
Cell b
17.1157
Å
Cell c
17.1157
Å
α angle
169.76
°
β angle
169.76
°
γ angle
14.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Mn2Ru3
Ti
6.00 · 54.5%
Mn
2.00 · 18.2%
Ru
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.5141
eV/atom
Corrected total energy
-99.1916
eV
Raw total energy
-99.1916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
8.0896
Total magnetisation
0.1299
μB

Additional Information

Prototype ID

A2B3C6_854_spg139

Decomposition

Ti3Ru2 Ti2MnRu Ti3Mn

Computed at

2024-12-20 19:35:06

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: agm028844355).

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 agm028844355
data_agm028844355
_cell_length_a     17.11573
_cell_length_b     17.11573
_cell_length_c     17.11573
_cell_angle_alpha  169.76423
_cell_angle_beta   169.76423
_cell_angle_gamma  14.49495
_cell_volume       158.32253
_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 0.36268 0.36268 0.00000 1.00000
  Ti2 Ti 0.63732 0.63732 0.00000 1.00000
  Ti3 Ti 0.72104 0.72104 0.00000 1.00000
  Ti4 Ti 0.27896 0.27896 0.00000 1.00000
  Ti5 Ti 0.45408 0.45408 0.00000 1.00000
  Ti6 Ti 0.54592 0.54592 0.00000 1.00000
  Mn1 Mn 0.81796 0.81796 0.00000 1.00000
  Mn2 Mn 0.18204 0.18204 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.09119 0.09119 0.00000 1.00000
  Ru3 Ru 0.90881 0.90881 0.00000 1.00000
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