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Cu2Ge4Pt

Alexandria ALEX

Alex-ID: agm096094592 · Space group: Pm (#6)

Basic Information

Formula
Cu2Ge4Pt
Alex-ID
agm096094592
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
121.97
ų
Cell a
3.8177
Å
Cell b
5.1105
Å
Cell c
6.2515
Å
α angle
89.75
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Ge4Pt
Cu
2.00 · 28.6%
Ge
4.00 · 57.1%
Pt
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1395
eV/atom
Formation energy
-0.0080
eV/atom
Corrected total energy
-32.9332
eV
Raw total energy
-32.9332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0775
eV
DOS at Fermi level
2.2191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Ge3Pt2 Cu Ge

Computed at

2025-04-10 16:58:01

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: agm096094592).

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 agm096094592
data_agm096094592
_cell_length_a     3.81769
_cell_length_b     5.11054
_cell_length_c     6.25152
_cell_angle_alpha  89.74666
_cell_angle_beta   89.97425
_cell_angle_gamma  89.99996
_cell_volume       121.96878
_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 0.00029 0.99405 0.95419 1.00000
  Cu2 Cu 0.49970 0.99208 0.51606 1.00000
  Ge1 Ge 0.50013 0.78707 0.16774 1.00000
  Ge2 Ge 0.99961 0.69278 0.62434 1.00000
  Ge3 Ge 0.99977 0.27171 0.38363 1.00000
  Ge4 Ge 0.50030 0.26520 0.83068 1.00000
  Pt1 Pt 0.00020 0.49711 0.02336 1.00000
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