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Ta3(GaGe)4

Alexandria ALEX

Alex-ID: agm009769263 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta3(GaGe)4
Alex-ID
agm009769263
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
186.76
ų
Cell a
3.4239
Å
Cell b
3.4666
Å
Cell c
16.6359
Å
α angle
95.98
°
β angle
107.91
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3(GaGe)4
Ta
3.00 · 27.3%
Ga
4.00 · 36.4%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
-0.0694
eV/atom
Corrected total energy
-66.9079
eV
Raw total energy
-66.9079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Ta5Ga13 Ge TaGe2

Computed at

2024-04-17 16:13:04.102126

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: agm009769263).

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 agm009769263
data_agm009769263
_cell_length_a     3.42393
_cell_length_b     3.46663
_cell_length_c     16.63595
_cell_angle_alpha  95.98253
_cell_angle_beta   107.91188
_cell_angle_gamma  89.98007
_cell_volume       186.76158
_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 0.91881 0.64072 0.28040 1.00000
  Ta2 Ta 0.08119 0.35928 0.71960 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.26809 0.09042 0.17945 1.00000
  Ga2 Ga 0.81478 0.27159 0.54298 1.00000
  Ga3 Ga 0.18522 0.72841 0.45702 1.00000
  Ga4 Ga 0.73191 0.90958 0.82055 1.00000
  Ge1 Ge 0.63457 0.54561 0.09014 1.00000
  Ge2 Ge 0.36543 0.45439 0.90986 1.00000
  Ge3 Ge 0.47761 0.82486 0.65016 1.00000
  Ge4 Ge 0.52239 0.17514 0.34984 1.00000
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