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Ti3Mn3O

Alexandria ALEX

Alex-ID: agm005286105 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Ti3Mn3O
Alex-ID
agm005286105
Elements
3
Sites
28
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
420.62
ų
Cell a
8.4101
Å
Cell b
8.4101
Å
Cell c
8.4101
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Mn3O
Ti
12.00 · 42.9%
Mn
12.00 · 42.9%
O
4.00 · 14.3%

Energy & Stability

Energy above hull
0.6127
eV/atom
Formation energy
-0.4138
eV/atom
Corrected total energy
-236.1919
eV
Raw total energy
-213.2125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.1332
Total magnetisation
41.1200
μB

Additional Information

Prototype ID

AB3C3_45_spg227

Decomposition

Ti2O TiMn2 TiO

Computed at

2023-05-12 05:33:35.819701

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: agm005286105).

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 agm005286105
data_agm005286105
_cell_length_a     8.41013
_cell_length_b     8.41013
_cell_length_c     8.41013
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       420.62346
_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 0.06786 0.43214 0.43214 1.00000
  Ti2 Ti 0.81786 0.18214 0.81786 1.00000
  Ti3 Ti 0.18214 0.81786 0.18214 1.00000
  Ti4 Ti 0.81786 0.18214 0.18214 1.00000
  Ti5 Ti 0.18214 0.18214 0.81786 1.00000
  Ti6 Ti 0.81786 0.81786 0.18214 1.00000
  Ti7 Ti 0.06786 0.06786 0.43214 1.00000
  Ti8 Ti 0.43214 0.06786 0.43214 1.00000
  Ti9 Ti 0.06786 0.43214 0.06786 1.00000
  Ti10 Ti 0.43214 0.43214 0.06786 1.00000
  Ti11 Ti 0.18214 0.81786 0.81786 1.00000
  Ti12 Ti 0.43214 0.06786 0.06786 1.00000
  Mn1 Mn 0.62500 0.62500 0.12500 1.00000
  Mn2 Mn 0.12500 0.62500 0.62500 1.00000
  Mn3 Mn 0.62500 0.12500 0.62500 1.00000
  Mn4 Mn 0.62500 0.62500 0.62500 1.00000
  Mn5 Mn 0.41109 0.41109 0.76672 1.00000
  Mn6 Mn 0.48328 0.83891 0.83891 1.00000
  Mn7 Mn 0.83891 0.48328 0.83891 1.00000
  Mn8 Mn 0.83891 0.83891 0.83891 1.00000
  Mn9 Mn 0.41109 0.76672 0.41109 1.00000
  Mn10 Mn 0.41109 0.41109 0.41109 1.00000
  Mn11 Mn 0.76672 0.41109 0.41109 1.00000
  Mn12 Mn 0.83891 0.83891 0.48328 1.00000
  O1 O 0.12500 0.12500 0.62500 1.00000
  O2 O 0.62500 0.12500 0.12500 1.00000
  O3 O 0.12500 0.62500 0.12500 1.00000
  O4 O 0.12500 0.12500 0.12500 1.00000
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