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Ca2Ga3Pt5

Alexandria ALEX

Alex-ID: agm005609889 · Space group: Ibam (#72)

Basic Information

Formula
Ca2Ga3Pt5
Alex-ID
agm005609889
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
384.72
ų
Cell a
5.7225
Å
Cell b
8.9356
Å
Cell c
8.9356
Å
α angle
65.60
°
β angle
71.32
°
γ angle
71.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ga3Pt5
Ca
4.00 · 20.0%
Ga
6.00 · 30.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-0.8180
eV/atom
Corrected total energy
-103.4246
eV
Raw total energy
-103.4246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
7.5081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_62_spg72

Decomposition

Ca3Ga2Pt7 CaGa2Pt3 Ca2Ga3Pt4

Computed at

2023-06-13 21:12:30.353604

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: agm005609889).

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 agm005609889
data_agm005609889
_cell_length_a     5.72251
_cell_length_b     8.93560
_cell_length_c     8.93560
_cell_angle_alpha  65.59830
_cell_angle_beta   71.32448
_cell_angle_gamma  71.32449
_cell_volume       384.72410
_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 0.15427 0.61695 0.07451 1.00000
  Ca2 Ca 0.65427 0.07451 0.61695 1.00000
  Ca3 Ca 0.84573 0.38305 0.92549 1.00000
  Ca4 Ca 0.34573 0.92549 0.38305 1.00000
  Ga1 Ga 0.40081 0.43931 0.75908 1.00000
  Ga2 Ga 0.90081 0.75908 0.43931 1.00000
  Ga3 Ga 0.59919 0.56069 0.24092 1.00000
  Ga4 Ga 0.09919 0.24092 0.56069 1.00000
  Ga5 Ga 0.25000 0.00000 0.00000 1.00000
  Ga6 Ga 0.75000 0.00000 0.00000 1.00000
  Pt1 Pt 0.36377 0.22887 0.04360 1.00000
  Pt2 Pt 0.86377 0.04360 0.22887 1.00000
  Pt3 Pt 0.63623 0.77113 0.95640 1.00000
  Pt4 Pt 0.13623 0.95640 0.77113 1.00000
  Pt5 Pt 0.54443 0.70557 0.70557 1.00000
  Pt6 Pt 0.45557 0.29443 0.29443 1.00000
  Pt7 Pt 0.75000 0.50000 0.50000 1.00000
  Pt8 Pt 0.25000 0.50000 0.50000 1.00000
  Pt9 Pt 0.95557 0.29443 0.29443 1.00000
  Pt10 Pt 0.04443 0.70557 0.70557 1.00000
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