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Cu2GePt6

Alexandria ALEX

Alex-ID: agm003499166 · Space group: C2/c (#15)

Basic Information

Formula
Cu2GePt6
Alex-ID
agm003499166
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
278.06
ų
Cell a
4.7222
Å
Cell b
7.7691
Å
Cell c
7.7691
Å
α angle
80.22
°
β angle
83.79
°
γ angle
83.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2GePt6
Cu
4.00 · 22.2%
Ge
2.00 · 11.1%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1604
eV/atom
Formation energy
-0.0382
eV/atom
Corrected total energy
-99.6190
eV
Raw total energy
-99.6190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
14.3485
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_763_spg15

Decomposition

CuPt3 GePt3 CuPt

Computed at

2022-04-25 07:51:20.756973

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: agm003499166).

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 agm003499166
data_agm003499166
_cell_length_a     4.72217
_cell_length_b     7.76909
_cell_length_c     7.76909
_cell_angle_alpha  80.22167
_cell_angle_beta   83.78933
_cell_angle_gamma  83.78933
_cell_volume       278.05935
_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
  Cu1 Cu 0.42599 0.58173 0.71709 1.00000
  Cu2 Cu 0.07401 0.28291 0.41827 1.00000
  Cu3 Cu 0.57401 0.41827 0.28291 1.00000
  Cu4 Cu 0.92599 0.71709 0.58173 1.00000
  Ge1 Ge 0.25000 0.13051 0.86949 1.00000
  Ge2 Ge 0.75000 0.86949 0.13051 1.00000
  Pt1 Pt 0.46728 0.72054 0.39808 1.00000
  Pt2 Pt 0.03272 0.60192 0.27946 1.00000
  Pt3 Pt 0.53272 0.27946 0.60192 1.00000
  Pt4 Pt 0.96728 0.39808 0.72054 1.00000
  Pt5 Pt 0.76364 0.02447 0.40606 1.00000
  Pt6 Pt 0.73636 0.59394 0.97553 1.00000
  Pt7 Pt 0.23636 0.97553 0.59394 1.00000
  Pt8 Pt 0.26364 0.40606 0.02447 1.00000
  Pt9 Pt 0.21330 0.79308 0.94463 1.00000
  Pt10 Pt 0.28670 0.05537 0.20692 1.00000
  Pt11 Pt 0.78670 0.20692 0.05537 1.00000
  Pt12 Pt 0.71330 0.94463 0.79308 1.00000
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