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Ba2Cd3Ag12Pt

Alexandria ALEX

Alex-ID: agm004495060 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Cd3Ag12Pt
Alex-ID
agm004495060
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
523.25
ų
Cell a
8.9024
Å
Cell b
8.9024
Å
Cell c
8.9024
Å
α angle
62.19
°
β angle
62.19
°
γ angle
62.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cd3Ag12Pt
Ba
2.00 · 11.1%
Cd
3.00 · 16.7%
Ag
12.00 · 66.7%
Pt
1.00 · 5.6%

Energy & Stability

Energy above hull
0.3508
eV/atom
Formation energy
0.1736
eV/atom
Corrected total energy
-43.7949
eV
Raw total energy
-43.7949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_95_spg166

Decomposition

Ba(CdPt)2 BaCdAg5 Ba(Cd2Pt)2 Ag

Computed at

2022-06-18 07:14:54.305565

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: agm004495060).

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 agm004495060
data_agm004495060
_cell_length_a     8.90236
_cell_length_b     8.90236
_cell_length_c     8.90236
_cell_angle_alpha  62.18607
_cell_angle_beta   62.18607
_cell_angle_gamma  62.18607
_cell_volume       523.24669
_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
  Ba1 Ba 0.60800 0.60800 0.60800 1.00000
  Ba2 Ba 0.39200 0.39200 0.39200 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.35039 0.35039 0.02250 1.00000
  Ag2 Ag 0.87406 0.87406 0.35040 1.00000
  Ag3 Ag 0.35040 0.87406 0.87406 1.00000
  Ag4 Ag 0.02250 0.35039 0.35039 1.00000
  Ag5 Ag 0.87406 0.35040 0.87406 1.00000
  Ag6 Ag 0.35039 0.02250 0.35039 1.00000
  Ag7 Ag 0.64961 0.64961 0.97750 1.00000
  Ag8 Ag 0.12594 0.12594 0.64960 1.00000
  Ag9 Ag 0.64960 0.12594 0.12594 1.00000
  Ag10 Ag 0.97750 0.64961 0.64961 1.00000
  Ag11 Ag 0.12594 0.64960 0.12594 1.00000
  Ag12 Ag 0.64961 0.97750 0.64961 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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