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Ta5Ge3

Alexandria ALEX

Alex-ID: agm005276243 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ta5Ge3
Alex-ID
agm005276243
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
268.65
ų
Cell a
7.6448
Å
Cell b
7.6448
Å
Cell c
7.6448
Å
α angle
96.64
°
β angle
96.64
°
γ angle
140.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5Ge3
Ta
10.00 · 62.5%
Ge
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.3511
eV/atom
Corrected total energy
-151.8488
eV
Raw total energy
-151.8488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0435
eV
DOS at Fermi level
10.2443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_0_spg140

Decomposition

Ta5Ge3

Computed at

2023-05-07 02:54:41.058513

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: agm005276243).

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 agm005276243
data_agm005276243
_cell_length_a     7.64483
_cell_length_b     7.64483
_cell_length_c     7.64483
_cell_angle_alpha  96.63523
_cell_angle_beta   96.63523
_cell_angle_gamma  140.25558
_cell_volume       268.65078
_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 0.57421 0.27660 0.85081 1.00000
  Ta2 Ta 0.42579 0.72340 0.14919 1.00000
  Ta3 Ta 0.27660 0.42579 0.70239 1.00000
  Ta4 Ta 0.72340 0.57421 0.29761 1.00000
  Ta5 Ta 0.22340 0.92579 0.14919 1.00000
  Ta6 Ta 0.07421 0.22340 0.29761 1.00000
  Ta7 Ta 0.92579 0.77660 0.70239 1.00000
  Ta8 Ta 0.77660 0.07421 0.85081 1.00000
  Ta9 Ta 0.75000 0.25000 0.50000 1.00000
  Ta10 Ta 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.66695 0.83305 0.50000 1.00000
  Ge2 Ge 0.16695 0.66695 0.83390 1.00000
  Ge3 Ge 0.83305 0.33305 0.16610 1.00000
  Ge4 Ge 0.33305 0.16695 0.50000 1.00000
  Ge5 Ge 0.25000 0.25000 0.00000 1.00000
  Ge6 Ge 0.75000 0.75000 0.00000 1.00000
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