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Ba6Sb2PtN

Alexandria ALEX

Alex-ID: agm004969801 · Space group: P2_1/c (#14)

Basic Information

Formula
Ba6Sb2PtN
Alex-ID
agm004969801
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
772.08
ų
Cell a
7.8749
Å
Cell b
8.5727
Å
Cell c
11.4367
Å
α angle
90.00
°
β angle
89.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Sb2PtN
Ba
12.00 · 60.0%
Sb
4.00 · 20.0%
Pt
2.00 · 10.0%
N
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
-0.8078
eV/atom
Corrected total energy
-83.7992
eV
Raw total energy
-83.7992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
9.6926
Total magnetisation
1.6183
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

Ba3Sb2 BaPt Ba3SbN Ba2Pt

Computed at

2022-07-29 04:09:28.320171

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: agm004969801).

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 agm004969801
data_agm004969801
_cell_length_a     7.87488
_cell_length_b     8.57269
_cell_length_c     11.43669
_cell_angle_alpha  89.99997
_cell_angle_beta   89.92198
_cell_angle_gamma  90.00007
_cell_volume       772.07758
_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 0.29387 0.68079 0.04810 1.00000
  Ba2 Ba 0.79387 0.81921 0.54810 1.00000
  Ba3 Ba 0.70613 0.31921 0.95190 1.00000
  Ba4 Ba 0.20613 0.18079 0.45190 1.00000
  Ba5 Ba 0.32424 0.70989 0.45416 1.00000
  Ba6 Ba 0.82424 0.79011 0.95416 1.00000
  Ba7 Ba 0.67576 0.29011 0.54584 1.00000
  Ba8 Ba 0.17576 0.20989 0.04584 1.00000
  Ba9 Ba 0.90755 0.52823 0.23452 1.00000
  Ba10 Ba 0.40755 0.97177 0.73452 1.00000
  Ba11 Ba 0.09245 0.47177 0.76548 1.00000
  Ba12 Ba 0.59245 0.02823 0.26548 1.00000
  Sb1 Sb 0.03107 0.92191 0.24882 1.00000
  Sb2 Sb 0.53107 0.57809 0.74882 1.00000
  Sb3 Sb 0.96893 0.07809 0.75118 1.00000
  Sb4 Sb 0.46893 0.42191 0.25118 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.00000 1.00000
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