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Ca2Ag3PtO6

Alexandria ALEX

Alex-ID: agm016162445 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Ag3PtO6
Alex-ID
agm016162445
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.64
ų
Cell a
5.8854
Å
Cell b
5.8854
Å
Cell c
6.6254
Å
α angle
81.20
°
β angle
98.80
°
γ angle
59.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ag3PtO6
Ca
2.00 · 16.7%
Ag
3.00 · 25.0%
Pt
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5667
eV/atom
Corrected total energy
-67.1960
eV
Raw total energy
-62.9823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
9.4272
Total magnetisation
0.4350
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ca2Ag3PtO6

Computed at

2025-02-06 05:52:06

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: agm016162445).

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 agm016162445
data_agm016162445
_cell_length_a     5.88540
_cell_length_b     5.88540
_cell_length_c     6.62541
_cell_angle_alpha  81.20370
_cell_angle_beta   98.79630
_cell_angle_gamma  59.29045
_cell_volume       187.64198
_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 0.66691 0.66691 0.50000 1.00000
  Ca2 Ca 0.33309 0.33309 0.50000 1.00000
  Ag1 Ag 0.85970 0.85970 0.00000 1.00000
  Ag2 Ag 0.14030 0.14030 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  O1 O 0.93752 0.76883 0.32808 1.00000
  O2 O 0.35437 0.64563 0.67149 1.00000
  O3 O 0.06248 0.23117 0.67192 1.00000
  O4 O 0.23117 0.06248 0.32808 1.00000
  O5 O 0.64563 0.35437 0.32851 1.00000
  O6 O 0.76883 0.93752 0.67192 1.00000
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