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CsGePt2

Alexandria ALEX

Alex-ID: agm005682183 · Space group: Pnna (#52)

Basic Information

Formula
CsGePt2
Alex-ID
agm005682183
Elements
3
Sites
16
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
738.14
ų
Cell a
5.1767
Å
Cell b
11.3398
Å
Cell c
12.5744
Å
α angle
90.00
°
β angle
89.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGePt2
Cs
4.00 · 25.0%
Ge
4.00 · 25.0%
Pt
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2945
eV/atom
Formation energy
-0.0629
eV/atom
Corrected total energy
-71.6063
eV
Raw total energy
-71.6063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
4.4994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9015_spg52

Decomposition

Cs(GePt)2 GePt2 Cs2Pt3

Computed at

2023-07-12 05:36:12.732660

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: agm005682183).

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 agm005682183
data_agm005682183
_cell_length_a     5.17675
_cell_length_b     11.33978
_cell_length_c     12.57437
_cell_angle_alpha  90.00000
_cell_angle_beta   89.68759
_cell_angle_gamma  90.00000
_cell_volume       738.14415
_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
  Cs1 Cs 0.58902 0.75156 0.75047 1.00000
  Cs2 Cs 0.41098 0.24844 0.24953 1.00000
  Cs3 Cs 0.91098 0.25156 0.74953 1.00000
  Cs4 Cs 0.08902 0.74844 0.25047 1.00000
  Ge1 Ge 0.75137 0.00006 0.40753 1.00000
  Ge2 Ge 0.24863 0.99994 0.59247 1.00000
  Ge3 Ge 0.74863 0.50006 0.09247 1.00000
  Ge4 Ge 0.25137 0.49994 0.90753 1.00000
  Pt1 Pt 0.03562 0.34414 0.01700 1.00000
  Pt2 Pt 0.96438 0.65586 0.98300 1.00000
  Pt3 Pt 0.46438 0.84414 0.48300 1.00000
  Pt4 Pt 0.53562 0.15586 0.51700 1.00000
  Pt5 Pt 0.53600 0.34406 0.98329 1.00000
  Pt6 Pt 0.46400 0.65594 0.01671 1.00000
  Pt7 Pt 0.96400 0.84406 0.51671 1.00000
  Pt8 Pt 0.03600 0.15594 0.48329 1.00000
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