Navigation

HEAS Data Platform · Materials Science Database

Ti4Mn3Os

Alexandria ALEX

Alex-ID: agm017709615 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ti4Mn3Os
Alex-ID
agm017709615
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
110.06
ų
Cell a
3.0299
Å
Cell b
4.2784
Å
Cell c
8.4903
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Mn3Os
Ti
4.00 · 50.0%
Mn
3.00 · 37.5%
Os
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.3659
eV/atom
Corrected total energy
-73.2455
eV
Raw total energy
-73.2455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4622
Total magnetisation
1.9315
μB

Additional Information

Prototype ID

AB3C4_1150_spg47

Decomposition

Ti4Mn3Os

Computed at

2024-11-26 17:02:36.761978

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: agm017709615).

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 agm017709615
data_agm017709615
_cell_length_a     3.02988
_cell_length_b     4.27843
_cell_length_c     8.49035
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       110.06149
_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 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.24315 1.00000
  Ti3 Ti 0.00000 0.00000 0.50000 1.00000
  Ti4 Ti 0.00000 0.50000 0.75685 1.00000
  Mn1 Mn 0.50000 0.00000 0.75490 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.50000 0.00000 0.24510 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
Get direct link