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Th2Ge4Pt3Au

Alexandria ALEX

Alex-ID: agm004506830 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Th2Ge4Pt3Au
Alex-ID
agm004506830
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
197.00
ų
Cell a
4.4242
Å
Cell b
4.4242
Å
Cell c
10.0647
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Ge4Pt3Au
Th
2.00 · 20.0%
Ge
4.00 · 40.0%
Pt
3.00 · 30.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.8195
eV/atom
Corrected total energy
-63.0503
eV
Raw total energy
-63.0503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Th3(Ge3Pt2)2 Th14Au51 Th(GePt)2 Ge

Computed at

2022-06-21 06:51:24.699199

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: agm004506830).

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 agm004506830
data_agm004506830
_cell_length_a     4.42420
_cell_length_b     4.42420
_cell_length_c     10.06470
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.00194
_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
  Th1 Th 0.50000 0.00000 0.24874 1.00000
  Th2 Th 0.00000 0.50000 0.75126 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  Ge3 Ge 0.50000 0.00000 0.63609 1.00000
  Ge4 Ge 0.00000 0.50000 0.36391 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.87995 1.00000
  Pt3 Pt 0.00000 0.50000 0.12005 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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