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Ba2Pu2Pt15

Alexandria ALEX

Alex-ID: agm003300940 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Pu2Pt15
Alex-ID
agm003300940
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
364.65
ų
Cell a
7.1872
Å
Cell b
7.1872
Å
Cell c
7.1872
Å
α angle
83.52
°
β angle
83.52
°
γ angle
83.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Pu2Pt15
Ba
2.00 · 10.5%
Pu
2.00 · 10.5%
Pt
15.00 · 78.9%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.4692
eV/atom
Corrected total energy
-132.7445
eV
Raw total energy
-132.7444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.0487
Total magnetisation
9.5273
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

PuPt3 Ba2Pt7 BaPt5

Computed at

2022-01-17 18:16:00.020649

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: agm003300940).

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 agm003300940
data_agm003300940
_cell_length_a     7.18725
_cell_length_b     7.18725
_cell_length_c     7.18725
_cell_angle_alpha  83.51834
_cell_angle_beta   83.51834
_cell_angle_gamma  83.51834
_cell_volume       364.64637
_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 0.35364 0.35364 0.35364 1.00000
  Ba2 Ba 0.64636 0.64636 0.64636 1.00000
  Pu1 Pu 0.10002 0.10002 0.10002 1.00000
  Pu2 Pu 0.89998 0.89998 0.89998 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Pt4 Pt 0.00000 0.69617 0.30383 1.00000
  Pt5 Pt 0.69617 0.30383 0.00000 1.00000
  Pt6 Pt 0.30383 0.00000 0.69617 1.00000
  Pt7 Pt 0.30383 0.69617 0.00000 1.00000
  Pt8 Pt 0.69617 0.00000 0.30383 1.00000
  Pt9 Pt 0.00000 0.30383 0.69617 1.00000
  Pt10 Pt 0.15462 0.65714 0.65714 1.00000
  Pt11 Pt 0.65714 0.65714 0.15462 1.00000
  Pt12 Pt 0.65714 0.15462 0.65714 1.00000
  Pt13 Pt 0.84538 0.34286 0.34286 1.00000
  Pt14 Pt 0.34286 0.34286 0.84538 1.00000
  Pt15 Pt 0.34286 0.84538 0.34286 1.00000
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