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Ti6Mn3Fe2Os

Alexandria ALEX

Alex-ID: agm044646807 · Space group: Cmmm (#65)

Basic Information

Formula
Ti6Mn3Fe2Os
Alex-ID
agm044646807
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
161.11
ų
Cell a
6.6892
Å
Cell b
6.6892
Å
Cell c
6.0002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Mn3Fe2Os
Ti
6.00 · 50.0%
Mn
3.00 · 25.0%
Fe
2.00 · 16.7%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.3856
eV/atom
Corrected total energy
-107.6608
eV
Raw total energy
-107.6608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
7.6135
Total magnetisation
1.4413
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Ti2MnFe Ti2MnOs

Computed at

2024-10-02 10:37:51.251750

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: agm044646807).

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 agm044646807
data_agm044646807
_cell_length_a     6.68918
_cell_length_b     6.68918
_cell_length_c     6.00022
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12409
_cell_volume       161.11120
_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 0.83096 0.16904 0.25233 1.00000
  Ti2 Ti 0.50000 0.50000 0.74431 1.00000
  Ti3 Ti 0.16904 0.83096 0.74767 1.00000
  Ti4 Ti 0.16904 0.83096 0.25233 1.00000
  Ti5 Ti 0.50000 0.50000 0.25569 1.00000
  Ti6 Ti 0.83096 0.16904 0.74767 1.00000
  Mn1 Mn 0.33360 0.66640 0.50000 1.00000
  Mn2 Mn 0.66640 0.33360 0.50000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.66761 0.33239 0.00000 1.00000
  Fe2 Fe 0.33239 0.66761 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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