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Ca6Ag2Pt

Alexandria ALEX

Alex-ID: agm005694938 · Space group: Immm (#71)

Basic Information

Formula
Ca6Ag2Pt
Alex-ID
agm005694938
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
529.02
ų
Cell a
8.8276
Å
Cell b
8.8276
Å
Cell c
8.8276
Å
α angle
68.63
°
β angle
70.75
°
γ angle
107.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Ag2Pt
Ca
12.00 · 66.7%
Ag
4.00 · 22.2%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-0.3331
eV/atom
Corrected total energy
-53.6020
eV
Raw total energy
-53.6020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
12.9921
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Ca5Pt2 Ca3Ag Ca5Ag3

Computed at

2023-07-06 13:23:56.096178

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: agm005694938).

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 agm005694938
data_agm005694938
_cell_length_a     8.82756
_cell_length_b     8.82756
_cell_length_c     8.82756
_cell_angle_alpha  68.62831
_cell_angle_beta   70.74706
_cell_angle_gamma  107.80897
_cell_volume       529.02119
_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 0.16802 0.74675 0.08522 1.00000
  Ca2 Ca 0.83198 0.25325 0.91478 1.00000
  Ca3 Ca 0.16802 0.25325 0.57873 1.00000
  Ca4 Ca 0.83198 0.74675 0.42127 1.00000
  Ca5 Ca 0.44680 0.26021 0.81342 1.00000
  Ca6 Ca 0.55320 0.73979 0.18658 1.00000
  Ca7 Ca 0.07363 0.26021 0.18658 1.00000
  Ca8 Ca 0.92637 0.73979 0.81342 1.00000
  Ca9 Ca 0.33525 0.04755 0.28770 1.00000
  Ca10 Ca 0.66475 0.95245 0.71230 1.00000
  Ca11 Ca 0.33525 0.62296 0.71230 1.00000
  Ca12 Ca 0.66475 0.37704 0.28770 1.00000
  Ag1 Ag 0.13126 0.63126 0.50000 1.00000
  Ag2 Ag 0.86874 0.36874 0.50000 1.00000
  Ag3 Ag 0.34841 0.00000 0.65159 1.00000
  Ag4 Ag 0.65159 1.00000 0.34841 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
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