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Ca8GePt2

Alexandria ALEX

Alex-ID: agm006010104 · Space group: Cm (#8)

Basic Information

Formula
Ca8GePt2
Alex-ID
agm006010104
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
334.81
ų
Cell a
5.8280
Å
Cell b
8.0007
Å
Cell c
8.0007
Å
α angle
111.52
°
β angle
98.51
°
γ angle
98.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8GePt2
Ca
8.00 · 72.7%
Ge
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
-0.5224
eV/atom
Corrected total energy
-38.5562
eV
Raw total energy
-38.5562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0604
eV
DOS at Fermi level
5.6768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_17_spg12

Decomposition

Ca5Pt2 Ca2Ge Ca

Computed at

2023-09-25 03:45:05

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: agm006010104).

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 agm006010104
data_agm006010104
_cell_length_a     5.82796
_cell_length_b     8.00072
_cell_length_c     8.00072
_cell_angle_alpha  111.52330
_cell_angle_beta   98.51464
_cell_angle_gamma  98.51464
_cell_volume       334.81072
_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
  Ca1 Ca 0.57019 0.33516 0.06920 1.00000
  Ca2 Ca 0.57019 0.06920 0.33516 1.00000
  Ca3 Ca 0.18963 0.37198 0.37198 1.00000
  Ca4 Ca 0.99263 0.23190 0.76786 1.00000
  Ca5 Ca 0.99263 0.76786 0.23190 1.00000
  Ca6 Ca 0.80013 0.63478 0.63478 1.00000
  Ca7 Ca 0.39454 0.93771 0.67122 1.00000
  Ca8 Ca 0.39454 0.67122 0.93771 1.00000
  Ge1 Ge 0.10211 0.00190 0.00190 1.00000
  Pt1 Pt 0.49654 0.69170 0.32055 1.00000
  Pt2 Pt 0.49654 0.32055 0.69170 1.00000
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