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Ti3MnRu2

Alexandria ALEX

Alex-ID: agm020568643 · Space group: Cmmm (#65)

Basic Information

Formula
Ti3MnRu2
Alex-ID
agm020568643
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
169.73
ų
Cell a
6.8162
Å
Cell b
6.8162
Å
Cell c
6.0866
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3MnRu2
Ti
6.00 · 50.0%
Mn
2.00 · 16.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.6046
eV/atom
Corrected total energy
-110.0673
eV
Raw total energy
-110.0673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
8.6658
Total magnetisation
-0.0108
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

Ti4MnRu3 Ti2MnRu

Computed at

2025-04-15 10:33:12

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: agm020568643).

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 agm020568643
data_agm020568643
_cell_length_a     6.81618
_cell_length_b     6.81618
_cell_length_c     6.08664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11633
_cell_volume       169.72655
_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 0.83077 0.16923 0.25774 1.00000
  Ti2 Ti 0.50000 0.50000 0.74575 1.00000
  Ti3 Ti 0.16923 0.83077 0.74226 1.00000
  Ti4 Ti 0.83077 0.16923 0.74226 1.00000
  Ti5 Ti 0.16923 0.83077 0.25774 1.00000
  Ti6 Ti 0.50000 0.50000 0.25425 1.00000
  Mn1 Mn 0.33248 0.66752 0.50000 1.00000
  Mn2 Mn 0.66752 0.33248 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  Ru3 Ru 0.33360 0.66640 0.00000 1.00000
  Ru4 Ru 0.66640 0.33360 0.00000 1.00000
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