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CsGePt

Alexandria ALEX

Alex-ID: agm069399028 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula
CsGePt
Alex-ID
agm069399028
Elements
3
Sites
6
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
234.65
ų
Cell a
4.4976
Å
Cell b
4.4976
Å
Cell c
11.8354
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGePt
Cs
2.00 · 33.3%
Ge
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4107
eV/atom
Corrected total energy
-25.5879
eV
Raw total energy
-25.5879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
2.7199
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC_38_spg166

Decomposition

CsGePt

Computed at

2025-04-14 10:35:13

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: agm069399028).

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 agm069399028
data_agm069399028
_cell_length_a     4.49756
_cell_length_b     4.49756
_cell_length_c     11.83539
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.44538
_cell_volume       234.64648
_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 0.75000 0.25000 0.72348 1.00000
  Cs2 Cs 0.25000 0.75000 0.27652 1.00000
  Ge1 Ge 0.75000 0.25000 0.09775 1.00000
  Ge2 Ge 0.25000 0.75000 0.90225 1.00000
  Pt1 Pt 0.25000 0.25000 0.00000 1.00000
  Pt2 Pt 0.75000 0.75000 0.00000 1.00000
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