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Ta3Ge3Pt8

Alexandria ALEX

Alex-ID: agm009557403 · Space group: Immm (#71)

Basic Information

Formula
Ta3Ge3Pt8
Alex-ID
agm009557403
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
232.45
ų
Cell a
9.1912
Å
Cell b
9.1912
Å
Cell c
9.1912
Å
α angle
162.36
°
β angle
92.75
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Ge3Pt8
Ta
3.00 · 21.4%
Ge
3.00 · 21.4%
Pt
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2040
eV/atom
Formation energy
-0.4174
eV/atom
Corrected total energy
-103.9582
eV
Raw total energy
-103.9582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_41_spg71

Decomposition

Ge3Pt2 TaPt2

Computed at

2024-03-15 02:13:13.209836

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: agm009557403).

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 agm009557403
data_agm009557403
_cell_length_a     9.19120
_cell_length_b     9.19120
_cell_length_c     9.19120
_cell_angle_alpha  162.35905
_cell_angle_beta   92.75382
_cell_angle_gamma  89.94161
_cell_volume       232.44937
_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 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.81215 0.81215 0.00000 1.00000
  Ta3 Ta 0.18785 0.18785 0.00000 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Ge2 Ge 0.73103 0.00000 0.73103 1.00000
  Ge3 Ge 0.26897 0.00000 0.26897 1.00000
  Pt1 Pt 0.32570 0.64212 0.68358 1.00000
  Pt2 Pt 0.67430 0.35788 0.31642 1.00000
  Pt3 Pt 0.95854 0.64212 0.31642 1.00000
  Pt4 Pt 0.04146 0.35788 0.68358 1.00000
  Pt5 Pt 0.45409 0.84433 0.60977 1.00000
  Pt6 Pt 0.54591 0.15567 0.39023 1.00000
  Pt7 Pt 0.23456 0.84433 0.39023 1.00000
  Pt8 Pt 0.76544 0.15567 0.60977 1.00000
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