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Ba2NaPt

Alexandria ALEX

Alex-ID: agm005602484 · Space group: Ima2 (#46)

Basic Information

Formula
Ba2NaPt
Alex-ID
agm005602484
Elements
3
Sites
8
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
345.84
ų
Cell a
6.3799
Å
Cell b
8.0429
Å
Cell c
8.0429
Å
α angle
75.73
°
β angle
66.63
°
γ angle
66.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NaPt
Ba
4.00 · 50.0%
Na
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1270
eV/atom
Formation energy
-0.3418
eV/atom
Corrected total energy
-25.2397
eV
Raw total energy
-25.2397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0387
eV
DOS at Fermi level
5.8040
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

ABC2_8419_spg74

Decomposition

Ba2Pt Na

Computed at

2023-07-12 07:25:21.137190

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: agm005602484).

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 agm005602484
data_agm005602484
_cell_length_a     6.37991
_cell_length_b     8.04294
_cell_length_c     8.04294
_cell_angle_alpha  75.73193
_cell_angle_beta   66.63321
_cell_angle_gamma  66.63321
_cell_volume       345.83617
_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 0.37574 0.87619 0.37232 1.00000
  Ba2 Ba 0.62426 0.12768 0.62381 1.00000
  Ba3 Ba 0.89681 0.53710 0.66928 1.00000
  Ba4 Ba 0.10319 0.83072 0.96290 1.00000
  Na1 Na 0.67811 0.45170 0.19207 1.00000
  Na2 Na 0.32189 0.30793 0.04830 1.00000
  Pt1 Pt 0.39969 0.53486 0.66577 1.00000
  Pt2 Pt 0.60031 0.83423 0.96514 1.00000
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