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Ba2Cu(PPt4)3

Alexandria ALEX

Alex-ID: agm004495293 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Cu(PPt4)3
Alex-ID
agm004495293
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
373.59
ų
Cell a
7.8504
Å
Cell b
7.8504
Å
Cell c
7.8504
Å
α angle
64.19
°
β angle
64.19
°
γ angle
64.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cu(PPt4)3
Ba
2.00 · 11.1%
Cu
1.00 · 5.6%
P
3.00 · 16.7%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2408
eV/atom
Formation energy
-0.2840
eV/atom
Corrected total energy
-102.4041
eV
Raw total energy
-102.4041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

BaP2Pt5 BaPt5 P2Pt5 CuPt

Computed at

2022-06-20 20:55:07.959927

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: agm004495293).

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 agm004495293
data_agm004495293
_cell_length_a     7.85037
_cell_length_b     7.85037
_cell_length_c     7.85037
_cell_angle_alpha  64.18622
_cell_angle_beta   64.18622
_cell_angle_gamma  64.18622
_cell_volume       373.59304
_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 0.61648 0.61648 0.61648 1.00000
  Ba2 Ba 0.38352 0.38352 0.38352 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33613 0.33613 0.90864 1.00000
  Pt2 Pt 0.88899 0.88899 0.36002 1.00000
  Pt3 Pt 0.36002 0.88899 0.88899 1.00000
  Pt4 Pt 0.90864 0.33613 0.33613 1.00000
  Pt5 Pt 0.88899 0.36002 0.88899 1.00000
  Pt6 Pt 0.33613 0.90864 0.33613 1.00000
  Pt7 Pt 0.66387 0.66387 0.09136 1.00000
  Pt8 Pt 0.11101 0.11101 0.63998 1.00000
  Pt9 Pt 0.63998 0.11101 0.11101 1.00000
  Pt10 Pt 0.09136 0.66387 0.66387 1.00000
  Pt11 Pt 0.11101 0.63998 0.11101 1.00000
  Pt12 Pt 0.66387 0.09136 0.66387 1.00000
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