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Ta2TiOs3

Alexandria ALEX

Alex-ID: agm005706177 · Space group: Cmmm (#65)

Basic Information

Formula
Ta2TiOs3
Alex-ID
agm005706177
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
189.05
ų
Cell a
4.3532
Å
Cell b
6.8799
Å
Cell c
6.6540
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2TiOs3
Ta
4.00 · 33.3%
Ti
2.00 · 16.7%
Os
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.4113
eV/atom
Corrected total energy
-135.5145
eV
Raw total energy
-135.5145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
7.2121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

TaTi3Os4 Ta3Os2 Ta3Os4

Computed at

2023-08-29 22:59:26.011210

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: agm005706177).

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 agm005706177
data_agm005706177
_cell_length_a     4.35321
_cell_length_b     6.87990
_cell_length_c     6.65403
_cell_angle_alpha  89.99988
_cell_angle_beta   89.99939
_cell_angle_gamma  71.55400
_cell_volume       189.04717
_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 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  Ta3 Ta 0.33339 0.33315 0.50000 1.00000
  Ta4 Ta 0.66661 0.66685 0.50000 1.00000
  Ti1 Ti 0.33178 0.33654 1.00000 1.00000
  Ti2 Ti 0.66822 0.66346 0.00000 1.00000
  Os1 Os 0.83254 0.33502 0.76291 1.00000
  Os2 Os 0.49997 0.00000 0.23781 1.00000
  Os3 Os 0.16746 0.66498 0.23709 1.00000
  Os4 Os 0.83248 0.33502 0.23709 1.00000
  Os5 Os 0.16752 0.66498 0.76291 1.00000
  Os6 Os 0.50003 1.00000 0.76219 1.00000
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