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Ca3Ge3Pt

Alexandria ALEX

Alex-ID: agm045226716 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Ge3Pt
Alex-ID
agm045226716
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.63
ų
Cell a
5.8124
Å
Cell b
5.8124
Å
Cell c
14.3128
Å
α angle
71.33
°
β angle
108.67
°
γ angle
135.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ge3Pt
Ca
6.00 · 42.9%
Ge
6.00 · 42.9%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7819
eV/atom
Corrected total energy
-62.8397
eV
Raw total energy
-62.8397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
3.6912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_34_spg12

Decomposition

Ca3Ge3Pt

Computed at

2025-01-04 00:58:08

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: agm045226716).

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 agm045226716
data_agm045226716
_cell_length_a     5.81242
_cell_length_b     5.81242
_cell_length_c     14.31276
_cell_angle_alpha  71.32632
_cell_angle_beta   108.67368
_cell_angle_gamma  135.01774
_cell_volume       320.63250
_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 0.53408 0.46592 0.88123 1.00000
  Ca2 Ca 0.46592 0.53408 0.11877 1.00000
  Ca3 Ca 0.25579 0.74421 0.26819 1.00000
  Ca4 Ca 0.74421 0.25579 0.73181 1.00000
  Ca5 Ca 0.39906 0.60094 0.57824 1.00000
  Ca6 Ca 0.60094 0.39906 0.42176 1.00000
  Ge1 Ge 0.86150 0.13850 0.96216 1.00000
  Ge2 Ge 0.13850 0.86150 0.03784 1.00000
  Ge3 Ge 0.10916 0.89084 0.57621 1.00000
  Ge4 Ge 0.89084 0.10916 0.42379 1.00000
  Ge5 Ge 0.96149 0.03851 0.26736 1.00000
  Ge6 Ge 0.03851 0.96149 0.73264 1.00000
  Pt1 Pt 0.74884 0.25116 0.10841 1.00000
  Pt2 Pt 0.25116 0.74884 0.89159 1.00000
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