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Ti4MnOs3

Alexandria ALEX

Alex-ID: agm040302984 · Space group: R-3m (#166)

Basic Information

Formula
Ti4MnOs3
Alex-ID
agm040302984
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
115.50
ų
Cell a
7.5112
Å
Cell b
7.5112
Å
Cell c
7.5112
Å
α angle
33.58
°
β angle
33.58
°
γ angle
33.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4MnOs3
Ti
4.00 · 50.0%
Mn
1.00 · 12.5%
Os
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.6085
eV/atom
Corrected total energy
-79.3064
eV
Raw total energy
-79.3064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4729
Total magnetisation
0.0502
μB

Additional Information

Prototype ID

AB3C4_447_spg12

Decomposition

Ti6MnOs5 Ti2MnOs

Computed at

2024-09-25 05:50:40.774535

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: agm040302984).

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 agm040302984
data_agm040302984
_cell_length_a     7.51124
_cell_length_b     7.51124
_cell_length_c     7.51124
_cell_angle_alpha  33.58299
_cell_angle_beta   33.58299
_cell_angle_gamma  33.58299
_cell_volume       115.49755
_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 0.37343 0.37343 0.37343 1.00000
  Ti2 Ti 0.87678 0.87678 0.87678 1.00000
  Ti3 Ti 0.12322 0.12322 0.12322 1.00000
  Ti4 Ti 0.62657 0.62657 0.62657 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.74949 0.74949 0.74949 1.00000
  Os2 Os 0.25051 0.25051 0.25051 1.00000
  Os3 Os 0.50000 0.50000 0.50000 1.00000
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