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Pa2Ge3Pt4

Alexandria ALEX

Alex-ID: agm003333835 · Space group: Cmce (#64)

Basic Information

Formula
Pa2Ge3Pt4
Alex-ID
agm003333835
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
342.10
ų
Cell a
5.5636
Å
Cell b
8.0224
Å
Cell c
8.1538
Å
α angle
90.00
°
β angle
109.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Ge3Pt4
Pa
4.00 · 22.2%
Ge
6.00 · 33.3%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
-0.6685
eV/atom
Corrected total energy
-126.4355
eV
Raw total energy
-126.4355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
14.9445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Ge3Pt2 PaGePt PaPt3

Computed at

2022-01-27 04:45:12.620869

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: agm003333835).

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 agm003333835
data_agm003333835
_cell_length_a     5.56362
_cell_length_b     8.02244
_cell_length_c     8.15383
_cell_angle_alpha  90.00000
_cell_angle_beta   109.94795
_cell_angle_gamma  90.00000
_cell_volume       342.10141
_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
  Pa1 Pa 0.11984 0.58408 0.23968 1.00000
  Pa2 Pa 0.88016 0.41592 0.76032 1.00000
  Pa3 Pa 0.38016 0.08408 0.76032 1.00000
  Pa4 Pa 0.61984 0.91592 0.23968 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.00000 1.00000
  Ge3 Ge 0.55289 0.75000 0.60579 1.00000
  Ge4 Ge 0.94711 0.25000 0.39421 1.00000
  Ge5 Ge 0.44711 0.25000 0.39421 1.00000
  Ge6 Ge 0.05289 0.75000 0.60579 1.00000
  Pt1 Pt 0.72150 0.75000 0.94299 1.00000
  Pt2 Pt 0.77850 0.25000 0.05701 1.00000
  Pt3 Pt 0.27850 0.25000 0.05701 1.00000
  Pt4 Pt 0.22150 0.75000 0.94299 1.00000
  Pt5 Pt 0.19447 0.93388 0.38894 1.00000
  Pt6 Pt 0.80553 0.06612 0.61106 1.00000
  Pt7 Pt 0.30553 0.43388 0.61106 1.00000
  Pt8 Pt 0.69447 0.56612 0.38894 1.00000
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