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Ba6Na5Pt

Alexandria ALEX

Alex-ID: agm006134992 · Space group: C2/m (#12)

Basic Information

Formula
Ba6Na5Pt
Alex-ID
agm006134992
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
606.85
ų
Cell a
8.0284
Å
Cell b
12.0996
Å
Cell c
8.9547
Å
α angle
117.27
°
β angle
96.93
°
γ angle
119.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Na5Pt
Na
5.00 · 41.7%
Ba
6.00 · 50.0%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.1347
eV/atom
Corrected total energy
-25.8364
eV
Raw total energy
-25.8364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_164_spg2

Decomposition

Ba3Na3Pt Ba6Pt BaNa

Computed at

2023-09-01 18:54:18.834027

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: agm006134992).

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 agm006134992
data_agm006134992
_cell_length_a     8.02842
_cell_length_b     12.09958
_cell_length_c     8.95470
_cell_angle_alpha  117.27271
_cell_angle_beta   96.93142
_cell_angle_gamma  119.00605
_cell_volume       606.85400
_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 0.23790 0.73791 0.47581 1.00000
  Na2 Na 0.61525 0.61525 0.23050 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Na4 Na 0.38475 0.38475 0.76950 1.00000
  Na5 Na 0.76210 0.26209 0.52419 1.00000
  Ba1 Ba 0.14288 0.33433 0.30446 1.00000
  Ba2 Ba 0.16158 0.97013 0.30446 1.00000
  Ba3 Ba 0.45490 0.16742 1.00000 1.00000
  Ba4 Ba 0.54510 0.83258 0.00000 1.00000
  Ba5 Ba 0.83842 0.02987 0.69554 1.00000
  Ba6 Ba 0.85712 0.66567 0.69554 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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