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Ba2CdPt2

Alexandria ALEX

Alex-ID: agm003395660 · Space group: C2/c (#15)

Basic Information

Formula
Ba2CdPt2
Alex-ID
agm003395660
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
284.34
ų
Cell a
6.2658
Å
Cell b
6.2214
Å
Cell c
8.6918
Å
α angle
101.85
°
β angle
90.00
°
γ angle
120.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CdPt2
Ba
4.00 · 40.0%
Cd
2.00 · 20.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.6389
eV/atom
Corrected total energy
-40.2796
eV
Raw total energy
-40.2796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0520
eV
DOS at Fermi level
4.5667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1396_spg15

Decomposition

BaCdPt BaPt

Computed at

2022-02-10 01:19:23.932743

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: agm003395660).

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 agm003395660
data_agm003395660
_cell_length_a     6.26578
_cell_length_b     6.22137
_cell_length_c     8.69181
_cell_angle_alpha  101.84876
_cell_angle_beta   90.00000
_cell_angle_gamma  120.23639
_cell_volume       284.33955
_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 0.50235 0.29444 0.14606 1.00000
  Ba2 Ba 0.20791 0.70556 0.35394 1.00000
  Ba3 Ba 0.49765 0.70556 0.85394 1.00000
  Ba4 Ba 0.79209 0.29444 0.64606 1.00000
  Cd1 Cd 0.87484 0.00000 0.25000 1.00000
  Cd2 Cd 0.12516 1.00000 0.75000 1.00000
  Pt1 Pt 0.71579 0.71807 0.49449 1.00000
  Pt2 Pt 0.99772 0.28193 0.00551 1.00000
  Pt3 Pt 0.28421 0.28193 0.50551 1.00000
  Pt4 Pt 0.00228 0.71807 0.99449 1.00000
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