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Ta6MoOs

Alexandria ALEX

Alex-ID: agm005751155 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ta6MoOs
Alex-ID
agm005751155
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.18
ų
Cell a
4.5706
Å
Cell b
4.5705
Å
Cell c
7.3599
Å
α angle
71.91
°
β angle
71.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6MoOs
Ta
6.00 · 75.0%
Mo
1.00 · 12.5%
Os
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2336
eV/atom
Corrected total energy
-95.0458
eV
Raw total energy
-95.0458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
5.3241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

Ta6MoOs

Computed at

2023-07-24 23:42:20.110461

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: agm005751155).

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 agm005751155
data_agm005751155
_cell_length_a     4.57057
_cell_length_b     4.57045
_cell_length_c     7.35994
_cell_angle_alpha  71.91137
_cell_angle_beta   71.96459
_cell_angle_gamma  90.00000
_cell_volume       138.17843
_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
  Ta1 Ta 0.74876 0.74875 0.50246 1.00000
  Ta2 Ta 0.62042 0.12034 0.75932 1.00000
  Ta3 Ta 0.12035 0.62033 0.75932 1.00000
  Ta4 Ta 0.37958 0.87966 0.24068 1.00000
  Ta5 Ta 0.25124 0.25125 0.49754 1.00000
  Ta6 Ta 0.87965 0.37967 0.24068 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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