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Ca3Ga7Pt4

Alexandria ALEX

Alex-ID: agm005694875 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Ga7Pt4
Alex-ID
agm005694875
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.27
ų
Cell a
4.3704
Å
Cell b
8.1806
Å
Cell c
8.4995
Å
α angle
67.41
°
β angle
75.10
°
γ angle
74.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ga7Pt4
Ca
3.00 · 21.4%
Ga
7.00 · 50.0%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.7633
eV/atom
Corrected total energy
-62.2501
eV
Raw total energy
-62.2500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Ca4Ga13Pt9 CaGa2Pt

Computed at

2023-06-29 16:11:25.494079

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: agm005694875).

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 agm005694875
data_agm005694875
_cell_length_a     4.37044
_cell_length_b     8.18060
_cell_length_c     8.49951
_cell_angle_alpha  67.41080
_cell_angle_beta   75.10196
_cell_angle_gamma  74.50690
_cell_volume       266.26596
_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 0.30343 0.19179 0.20134 1.00000
  Ca2 Ca 0.69657 0.80821 0.79866 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.31963 0.82976 0.53097 1.00000
  Ga2 Ga 0.50224 0.20267 0.79284 1.00000
  Ga3 Ga 0.84528 0.38105 0.92838 1.00000
  Ga4 Ga 0.68037 0.17024 0.46903 1.00000
  Ga5 Ga 0.15472 0.61895 0.07162 1.00000
  Ga6 Ga 0.00000 0.00000 0.00000 1.00000
  Ga7 Ga 0.49776 0.79733 0.20716 1.00000
  Pt1 Pt 0.65738 0.47204 0.21319 1.00000
  Pt2 Pt 0.34262 0.52796 0.78681 1.00000
  Pt3 Pt 0.87925 0.89807 0.34344 1.00000
  Pt4 Pt 0.12075 0.10193 0.65656 1.00000
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