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CsGePt

Alexandria ALEX

Alex-ID: agm017309891 · Space group: C2/m (#12)

Basic Information

Formula
CsGePt
Alex-ID
agm017309891
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.78
ų
Cell a
4.4372
Å
Cell b
6.0853
Å
Cell c
7.5468
Å
α angle
95.42
°
β angle
90.05
°
γ angle
111.37
°

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
0.0667
eV/atom
Formation energy
-0.3440
eV/atom
Corrected total energy
-25.1875
eV
Raw total energy
-25.1875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0570
eV
DOS at Fermi level
1.7912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

CsGePt

Computed at

2025-04-14 10:38:43

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: agm017309891).

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 agm017309891
data_agm017309891
_cell_length_a     4.43716
_cell_length_b     6.08526
_cell_length_c     7.54681
_cell_angle_alpha  95.41590
_cell_angle_beta   90.05425
_cell_angle_gamma  111.37090
_cell_volume       188.77762
_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 0.12580 0.75074 0.34702 1.00000
  Cs2 Cs 0.87420 0.24926 0.65298 1.00000
  Ge1 Ge 0.60051 0.70082 0.90499 1.00000
  Ge2 Ge 0.39949 0.29918 0.09501 1.00000
  Pt1 Pt 0.19307 0.88627 0.91201 1.00000
  Pt2 Pt 0.80693 0.11373 0.08799 1.00000
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