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K3Ge2Pt3

Alexandria ALEX

Alex-ID: agm009100799 · Space group: Cmcm (#63)

Basic Information

Formula
K3Ge2Pt3
Alex-ID
agm009100799
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
439.75
ų
Cell a
6.6553
Å
Cell b
6.6553
Å
Cell c
15.7679
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ge2Pt3
K
6.00 · 37.5%
Ge
4.00 · 25.0%
Pt
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.3426
eV/atom
Corrected total energy
-67.0916
eV
Raw total energy
-67.0916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_230_spg11

Decomposition

KGePt K KPt2

Computed at

2025-02-07 07:33:34

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: agm009100799).

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 agm009100799
data_agm009100799
_cell_length_a     6.65535
_cell_length_b     6.65535
_cell_length_c     15.76786
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.97652
_cell_volume       439.74982
_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
  K1 K 0.56067 0.43933 0.89246 1.00000
  K2 K 0.43933 0.56067 0.39246 1.00000
  K3 K 0.56067 0.43933 0.60754 1.00000
  K4 K 0.43933 0.56067 0.10754 1.00000
  K5 K 0.88165 0.11835 0.75000 1.00000
  K6 K 0.11835 0.88165 0.25000 1.00000
  Ge1 Ge 0.72442 0.27558 0.39303 1.00000
  Ge2 Ge 0.27558 0.72442 0.89303 1.00000
  Ge3 Ge 0.72442 0.27558 0.10697 1.00000
  Ge4 Ge 0.27558 0.72442 0.60697 1.00000
  Pt1 Pt 0.79980 0.20020 0.95774 1.00000
  Pt2 Pt 0.20020 0.79980 0.45774 1.00000
  Pt3 Pt 0.79980 0.20020 0.54226 1.00000
  Pt4 Pt 0.20020 0.79980 0.04226 1.00000
  Pt5 Pt 0.19795 0.80205 0.75000 1.00000
  Pt6 Pt 0.80205 0.19795 0.25000 1.00000
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