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Ba6PtN2

Alexandria ALEX

Alex-ID: agm097344697 · Space group: Pmmm (#47)

Basic Information

Formula
Ba6PtN2
Alex-ID
agm097344697
Elements
3
Sites
9
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
501.93
ų
Cell a
5.9631
Å
Cell b
6.5453
Å
Cell c
12.8599
Å
α angle
89.98
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6PtN2
Ba
6.00 · 66.7%
Pt
1.00 · 11.1%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3311
eV/atom
Formation energy
-0.2286
eV/atom
Corrected total energy
-35.5867
eV
Raw total energy
-35.5866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.7570
Total magnetisation
2.1746
μB

Additional Information

Prototype ID

AB2C6_6248_spg6

Decomposition

Ba2N Ba2Pt

Computed at

2025-04-07 04:49:33

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: agm097344697).

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 agm097344697
data_agm097344697
_cell_length_a     5.96314
_cell_length_b     6.54534
_cell_length_c     12.85987
_cell_angle_alpha  89.97942
_cell_angle_beta   90.00596
_cell_angle_gamma  89.99224
_cell_volume       501.93043
_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 0.49990 0.49994 0.99269 1.00000
  Ba2 Ba 0.49994 0.49984 0.50833 1.00000
  Ba3 Ba 0.49981 0.99967 0.75092 1.00000
  Ba4 Ba 0.50032 0.00028 0.24925 1.00000
  Ba5 Ba 0.99988 0.49971 0.75053 1.00000
  Ba6 Ba 0.00002 0.50032 0.25003 1.00000
  Pt1 Pt 0.49986 0.49959 0.75055 1.00000
  N1 N 0.00017 0.90825 0.24891 1.00000
  N2 N 0.00010 0.09241 0.24879 1.00000
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