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Ba12PdPt5

Alexandria ALEX

Alex-ID: agm064532405 · Space group: C2/m (#12)

Basic Information

Formula
Ba12PdPt5
Alex-ID
agm064532405
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
839.50
ų
Cell a
8.0658
Å
Cell b
8.0658
Å
Cell c
15.0609
Å
α angle
90.03
°
β angle
89.97
°
γ angle
58.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba12PdPt5
Ba
12.00 · 66.7%
Pd
1.00 · 5.6%
Pt
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.5842
eV/atom
Corrected total energy
-69.2207
eV
Raw total energy
-69.2207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
11.9437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_36_spg12

Decomposition

Ba12Pd5Pt Ba2Pt

Computed at

2024-12-20 06:41:21

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: agm064532405).

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 agm064532405
data_agm064532405
_cell_length_a     8.06579
_cell_length_b     8.06579
_cell_length_c     15.06093
_cell_angle_alpha  90.03077
_cell_angle_beta   89.96923
_cell_angle_gamma  58.95800
_cell_volume       839.49714
_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 0.16428 0.83572 0.61232 1.00000
  Ba2 Ba 0.83572 0.16428 0.38768 1.00000
  Ba3 Ba 0.33908 0.66092 0.11339 1.00000
  Ba4 Ba 0.66092 0.33908 0.88661 1.00000
  Ba5 Ba 0.00221 0.33532 0.11327 1.00000
  Ba6 Ba 0.33532 0.00221 0.88673 1.00000
  Ba7 Ba 0.66468 0.99779 0.11327 1.00000
  Ba8 Ba 0.99779 0.66468 0.88673 1.00000
  Ba9 Ba 0.16898 0.49770 0.38812 1.00000
  Ba10 Ba 0.50230 0.83102 0.38812 1.00000
  Ba11 Ba 0.49770 0.16898 0.61188 1.00000
  Ba12 Ba 0.83102 0.50230 0.61188 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.16656 0.16656 0.50000 1.00000
  Pt3 Pt 0.83344 0.83344 0.50000 1.00000
  Pt4 Pt 0.66644 0.66644 0.00000 1.00000
  Pt5 Pt 0.33356 0.33356 0.00000 1.00000
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