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Ta6FeOs5

Alexandria ALEX

Alex-ID: agm006111040 · Space group: Cmmm (#65)

Basic Information

Formula
Ta6FeOs5
Alex-ID
agm006111040
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
192.62
ų
Cell a
4.3725
Å
Cell b
6.7199
Å
Cell c
6.9107
Å
α angle
90.00
°
β angle
108.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6FeOs5
Os
5.00 · 41.7%
Fe
1.00 · 8.3%
Ta
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.2558
eV/atom
Corrected total energy
-138.7967
eV
Raw total energy
-138.7967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
8.2526
Total magnetisation
2.1001
μB

Additional Information

Prototype ID

AB5C6_51_spg65

Decomposition

Ta3Os2 Ta3Os4 Ta2Fe3Os

Computed at

2023-08-26 16:02:03.852680

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: agm006111040).

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 agm006111040
data_agm006111040
_cell_length_a     4.37252
_cell_length_b     6.71993
_cell_length_c     6.91067
_cell_angle_alpha  90.00016
_cell_angle_beta   108.45316
_cell_angle_gamma  90.00002
_cell_volume       192.61583
_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
  Os1 Os 0.66790 0.49999 0.33595 1.00000
  Os2 Os 0.33454 0.99998 0.66916 1.00000
  Os3 Os 0.00000 0.50000 0.00000 1.00000
  Os4 Os 0.66546 0.00002 0.33084 1.00000
  Os5 Os 0.33210 0.50001 0.66405 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.83532 0.75296 0.67057 1.00000
  Ta2 Ta 0.83533 0.24703 0.67058 1.00000
  Ta3 Ta 0.50000 0.24255 0.99999 1.00000
  Ta4 Ta 0.50000 0.75745 0.00001 1.00000
  Ta5 Ta 0.16467 0.75297 0.32942 1.00000
  Ta6 Ta 0.16468 0.24704 0.32943 1.00000
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