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Ge2PdPt3

Alexandria ALEX

Alex-ID: agm003430656 · Space group: Ibam (#72)

Basic Information

Formula
Ge2PdPt3
Alex-ID
agm003430656
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
193.16
ų
Cell a
5.4732
Å
Cell b
5.4734
Å
Cell c
7.5203
Å
α angle
111.34
°
β angle
111.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2PdPt3
Ge
4.00 · 33.3%
Pd
2.00 · 16.7%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0958
eV/atom
Formation energy
-0.3383
eV/atom
Corrected total energy
-69.4425
eV
Raw total energy
-69.4425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
3.7940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_17_spg72

Decomposition

GePdPt GePt2

Computed at

2022-02-13 05:41:05.994333

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: agm003430656).

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 agm003430656
data_agm003430656
_cell_length_a     5.47322
_cell_length_b     5.47342
_cell_length_c     7.52034
_cell_angle_alpha  111.34372
_cell_angle_beta   111.33956
_cell_angle_gamma  90.00000
_cell_volume       193.15915
_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 0.38317 0.13212 0.26417 1.00000
  Ge2 Ge 0.61683 0.86788 0.73583 1.00000
  Ge3 Ge 0.11900 0.36788 0.73583 1.00000
  Ge4 Ge 0.88100 0.63212 0.26417 1.00000
  Pd1 Pd 0.00004 0.25000 0.00000 1.00000
  Pd2 Pd 0.99996 0.75000 0.00000 1.00000
  Pt1 Pt 0.42524 0.68145 0.36289 1.00000
  Pt2 Pt 0.57476 0.31855 0.63711 1.00000
  Pt3 Pt 0.06235 0.81855 0.63711 1.00000
  Pt4 Pt 0.93765 0.18145 0.36289 1.00000
  Pt5 Pt 0.50004 0.75000 0.00000 1.00000
  Pt6 Pt 0.49996 0.25000 0.00000 1.00000
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