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BaPuZnPt2

Alexandria ALEX

Alex-ID: agm005018048 · Space group: I-4m2 (#119)

Basic Information

Formula
BaPuZnPt2
Alex-ID
agm005018048
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
123.68
ų
Cell a
4.5046
Å
Cell b
4.5046
Å
Cell c
6.8774
Å
α angle
109.12
°
β angle
109.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPuZnPt2
Ba
1.00 · 20.0%
Pu
1.00 · 20.0%
Zn
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-0.6181
eV/atom
Corrected total energy
-32.7995
eV
Raw total energy
-32.7995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
11.8899
Total magnetisation
5.8271
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

PuPt BaZnPt

Computed at

2022-07-05 06:36:29.713789

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: agm005018048).

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 agm005018048
data_agm005018048
_cell_length_a     4.50460
_cell_length_b     4.50460
_cell_length_c     6.87744
_cell_angle_alpha  109.11658
_cell_angle_beta   109.11658
_cell_angle_gamma  90.00000
_cell_volume       123.68382
_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 0.00000 1.00000
  Pu1 Pu 0.25000 0.75000 0.50000 1.00000
  Zn1 Zn 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.61231 0.61231 0.22462 1.00000
  Pt2 Pt 0.38769 0.38769 0.77538 1.00000
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