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Ba3Na3Pt

Alexandria ALEX

Alex-ID: agm051574448 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Ba3Na3Pt
Alex-ID
agm051574448
Elements
3
Sites
28
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
1,218.58
ų
Cell a
11.9892
Å
Cell b
11.9892
Å
Cell c
11.9892
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Na3Pt
Ba
12.00 · 42.9%
Na
12.00 · 42.9%
Pt
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3054
eV/atom
Corrected total energy
-71.8042
eV
Raw total energy
-71.8042
eV

Electronic Structure

Indirect band gap
0.0408
eV
Direct band gap
0.0408
eV
DOS at Fermi level
17.9959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_45_spg227

Decomposition

Ba3Na3Pt

Computed at

2024-09-14 02:40:19.568027

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: agm051574448).

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 agm051574448
data_agm051574448
_cell_length_a     11.98920
_cell_length_b     11.98920
_cell_length_c     11.98920
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1218.58473
_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 0.44058 0.05942 0.05942 1.00000
  Ba2 Ba 0.19058 0.80942 0.19058 1.00000
  Ba3 Ba 0.80942 0.19058 0.80942 1.00000
  Ba4 Ba 0.19058 0.80942 0.80942 1.00000
  Ba5 Ba 0.19058 0.19058 0.80942 1.00000
  Ba6 Ba 0.80942 0.80942 0.19058 1.00000
  Ba7 Ba 0.05942 0.05942 0.44058 1.00000
  Ba8 Ba 0.05942 0.44058 0.05942 1.00000
  Ba9 Ba 0.44058 0.05942 0.44058 1.00000
  Ba10 Ba 0.44058 0.44058 0.05942 1.00000
  Ba11 Ba 0.80942 0.19058 0.19058 1.00000
  Ba12 Ba 0.05942 0.44058 0.44058 1.00000
  Na1 Na 0.82800 0.82800 0.82800 1.00000
  Na2 Na 0.42200 0.73399 0.42200 1.00000
  Na3 Na 0.73399 0.42200 0.42200 1.00000
  Na4 Na 0.42200 0.42200 0.73399 1.00000
  Na5 Na 0.51601 0.82800 0.82800 1.00000
  Na6 Na 0.82800 0.82800 0.51601 1.00000
  Na7 Na 0.82800 0.51601 0.82800 1.00000
  Na8 Na 0.42200 0.42200 0.42200 1.00000
  Na9 Na 0.62500 0.62500 0.62500 1.00000
  Na10 Na 0.62500 0.12500 0.62500 1.00000
  Na11 Na 0.12500 0.62500 0.62500 1.00000
  Na12 Na 0.62500 0.62500 0.12500 1.00000
  Pt1 Pt 0.12500 0.12500 0.12500 1.00000
  Pt2 Pt 0.12500 0.62500 0.12500 1.00000
  Pt3 Pt 0.62500 0.12500 0.12500 1.00000
  Pt4 Pt 0.12500 0.12500 0.62500 1.00000
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