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TaGePt

Alexandria ALEX

Alex-ID: agm002338751 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
TaGePt
Alex-ID
agm002338751
Elements
3
Sites
6
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
98.70
ų
Cell a
4.3732
Å
Cell b
4.3732
Å
Cell c
5.9591
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaGePt
Ge
2.00 · 33.3%
Pt
2.00 · 33.3%
Ta
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1695
eV/atom
Formation energy
-0.3256
eV/atom
Corrected total energy
-47.0694
eV
Raw total energy
-47.0694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Ge3Pt2 TaPt2 Ta5Ge3

Computed at

2019-02-04 08:42:14

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: agm002338751).

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 agm002338751
data_agm002338751
_cell_length_a     4.37324
_cell_length_b     4.37324
_cell_length_c     5.95914
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       98.70062
_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
  Ge1 Ge 0.33333 0.66667 0.73854 1.00000
  Ge2 Ge 0.66667 0.33333 0.23854 1.00000
  Pt1 Pt 0.66667 0.33333 0.67953 1.00000
  Pt2 Pt 0.33333 0.66667 0.17953 1.00000
  Ta1 Ta 0.00000 0.00000 0.47283 1.00000
  Ta2 Ta 0.00000 0.00000 0.97283 1.00000
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