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BaPa(SiPt2)2

Alexandria ALEX

Alex-ID: agm004772263 · Space group: P4/mmm (#123)

Basic Information

Formula
BaPa(SiPt2)2
Alex-ID
agm004772263
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
176.79
ų
Cell a
4.0624
Å
Cell b
4.0624
Å
Cell c
10.7127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPa(SiPt2)2
Ba
1.00 · 12.5%
Pa
1.00 · 12.5%
Si
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1962
eV/atom
Formation energy
-0.7516
eV/atom
Corrected total energy
-52.6322
eV
Raw total energy
-52.6322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4364
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_341_spg123

Decomposition

Ba(SiPt)4 BaSiPt Pa(SiPt)2 PaPt3

Computed at

2022-07-20 19:39:04.456985

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: agm004772263).

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 agm004772263
data_agm004772263
_cell_length_a     4.06241
_cell_length_b     4.06241
_cell_length_c     10.71274
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.79425
_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 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.31785 1.00000
  Si2 Si 0.50000 0.50000 0.68215 1.00000
  Pt1 Pt 0.00000 0.50000 0.19208 1.00000
  Pt2 Pt 0.50000 0.00000 0.80792 1.00000
  Pt3 Pt 0.50000 0.00000 0.19208 1.00000
  Pt4 Pt 0.00000 0.50000 0.80792 1.00000
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