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GaGePt6

Alexandria ALEX

Alex-ID: agm005752496 · Space group: C2/m (#12)

Basic Information

Formula
GaGePt6
Alex-ID
agm005752496
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.03
ų
Cell a
4.9511
Å
Cell b
4.9512
Å
Cell c
6.2669
Å
α angle
112.24
°
β angle
98.19
°
γ angle
109.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaGePt6
Ga
1.00 · 12.5%
Ge
1.00 · 12.5%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
-0.2273
eV/atom
Corrected total energy
-45.9931
eV
Raw total energy
-45.9931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_674_spg12

Decomposition

GaGePt6

Computed at

2023-07-24 21:22:28.582055

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: agm005752496).

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 agm005752496
data_agm005752496
_cell_length_a     4.95114
_cell_length_b     4.95125
_cell_length_c     6.26691
_cell_angle_alpha  112.24336
_cell_angle_beta   98.19217
_cell_angle_gamma  109.90758
_cell_volume       127.03230
_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
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.65056 0.09607 0.24298 1.00000
  Pt2 Pt 0.85303 0.40764 0.75701 1.00000
  Pt3 Pt 0.25127 0.24607 0.49743 1.00000
  Pt4 Pt 0.14697 0.59236 0.24299 1.00000
  Pt5 Pt 0.34944 0.90393 0.75702 1.00000
  Pt6 Pt 0.74873 0.75393 0.50257 1.00000
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