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BaNaPt2

Alexandria ALEX

Alex-ID: agm002865610 · Space group: I-42d (#122)

Basic Information

Formula
BaNaPt2
Alex-ID
agm002865610
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
237.79
ų
Cell a
5.0534
Å
Cell b
5.0534
Å
Cell c
9.9736
Å
α angle
75.32
°
β angle
75.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaPt2
Na
2.00 · 25.0%
Ba
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3327
eV/atom
Formation energy
-0.2086
eV/atom
Corrected total energy
-32.5043
eV
Raw total energy
-32.5043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Ba3NaPt8 Ba2Pt3 Na

Computed at

2016-12-26 18:33:19

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: agm002865610).

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 agm002865610
data_agm002865610
_cell_length_a     5.05342
_cell_length_b     5.05342
_cell_length_c     9.97359
_cell_angle_alpha  75.32473
_cell_angle_beta   75.32473
_cell_angle_gamma  90.00000
_cell_volume       237.78844
_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
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.42822 0.12500 0.25000 1.00000
  Pt2 Pt 0.32178 0.62500 0.25000 1.00000
  Pt3 Pt 0.37500 0.57178 0.75000 1.00000
  Pt4 Pt 0.87500 0.67822 0.75000 1.00000
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