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Ca3GePt2

Alexandria ALEX

Alex-ID: agm005672202 · Space group: Immm (#71)

Basic Information

Formula
Ca3GePt2
Alex-ID
agm005672202
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
140.23
ų
Cell a
8.2253
Å
Cell b
8.2253
Å
Cell c
8.2253
Å
α angle
150.29
°
β angle
149.35
°
γ angle
43.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3GePt2
Ca
3.00 · 50.0%
Ge
1.00 · 16.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1544
eV/atom
Formation energy
-0.7183
eV/atom
Corrected total energy
-27.1094
eV
Raw total energy
-27.1094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
4.2919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_386_spg107

Decomposition

Ca3(GePt)2 Ca3Pt2

Computed at

2023-09-02 21:03:18.404855

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: agm005672202).

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 agm005672202
data_agm005672202
_cell_length_a     8.22531
_cell_length_b     8.22531
_cell_length_c     8.22531
_cell_angle_alpha  150.29328
_cell_angle_beta   149.34650
_cell_angle_gamma  43.21079
_cell_volume       140.22999
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.32166 0.82166 0.50000 1.00000
  Ca3 Ca 0.67834 0.17834 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.87625 0.37625 0.50000 1.00000
  Pt2 Pt 0.12375 0.62375 0.50000 1.00000
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