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Ta3Ag8Ge3

Alexandria ALEX

Alex-ID: agm008657341 · Space group: C2/m (#12)

Basic Information

Formula
Ta3Ag8Ge3
Alex-ID
agm008657341
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.98
ų
Cell a
9.8868
Å
Cell b
9.8868
Å
Cell c
9.8342
Å
α angle
63.00
°
β angle
63.00
°
γ angle
16.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Ag8Ge3
Ta
3.00 · 21.4%
Ag
8.00 · 57.1%
Ge
3.00 · 21.4%

Energy & Stability

Energy above hull
0.2520
eV/atom
Formation energy
0.1203
eV/atom
Corrected total energy
-70.5354
eV
Raw total energy
-70.5354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_189_spg12

Decomposition

Ta5Ge3 Ag TaGe2

Computed at

2024-06-24 11:49:52.470220

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: agm008657341).

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 agm008657341
data_agm008657341
_cell_length_a     9.88682
_cell_length_b     9.88682
_cell_length_c     9.83423
_cell_angle_alpha  63.00244
_cell_angle_beta   63.00244
_cell_angle_gamma  16.80844
_cell_volume       246.98330
_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 0.94761 0.94761 0.76720 1.00000
  Ta2 Ta 0.05239 0.05239 0.23280 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.70443 0.70443 0.15396 1.00000
  Ag2 Ag 0.29557 0.29557 0.84604 1.00000
  Ag3 Ag 0.78373 0.78373 0.35154 1.00000
  Ag4 Ag 0.21627 0.21627 0.64846 1.00000
  Ag5 Ag 0.86053 0.86053 0.55654 1.00000
  Ag6 Ag 0.13947 0.13947 0.44346 1.00000
  Ag7 Ag 0.64498 0.64498 0.94286 1.00000
  Ag8 Ag 0.35502 0.35502 0.05714 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ge2 Ge 0.57822 0.57822 0.73508 1.00000
  Ge3 Ge 0.42178 0.42178 0.26492 1.00000
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