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Ta3Ge2Os3

Alexandria ALEX

Alex-ID: agm009579101 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ta3Ge2Os3
Alex-ID
agm009579101
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
265.33
ų
Cell a
5.1671
Å
Cell b
5.1671
Å
Cell c
13.1186
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Ge2Os3
Ta
6.00 · 37.5%
Ge
4.00 · 25.0%
Os
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
-0.0876
eV/atom
Corrected total energy
-158.3646
eV
Raw total energy
-158.3646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_78_spg63

Decomposition

TaGeOs Ta3Os4 Ta5Ge3

Computed at

2024-03-25 23:11:27.872412

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: agm009579101).

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 agm009579101
data_agm009579101
_cell_length_a     5.16711
_cell_length_b     5.16711
_cell_length_c     13.11864
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.75241
_cell_volume       265.33101
_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 0.07439 0.92561 0.91485 1.00000
  Ta2 Ta 0.92561 0.07439 0.41485 1.00000
  Ta3 Ta 0.07439 0.92561 0.58515 1.00000
  Ta4 Ta 0.92561 0.07439 0.08515 1.00000
  Ta5 Ta 0.26261 0.73739 0.75000 1.00000
  Ta6 Ta 0.73739 0.26261 0.25000 1.00000
  Ge1 Ge 0.23971 0.76029 0.39619 1.00000
  Ge2 Ge 0.76029 0.23971 0.89619 1.00000
  Ge3 Ge 0.23971 0.76029 0.10381 1.00000
  Ge4 Ge 0.76029 0.23971 0.60381 1.00000
  Os1 Os 0.39241 0.60759 0.93129 1.00000
  Os2 Os 0.60759 0.39241 0.43129 1.00000
  Os3 Os 0.39241 0.60759 0.56871 1.00000
  Os4 Os 0.60759 0.39241 0.06871 1.00000
  Os5 Os 0.57704 0.42296 0.75000 1.00000
  Os6 Os 0.42296 0.57704 0.25000 1.00000
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