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BiPtN

Alexandria ALEX

Alex-ID: agm005692184 · Space group: Cm (#8)

Basic Information

Formula
BiPtN
Alex-ID
agm005692184
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
110.81
ų
Cell a
4.8466
Å
Cell b
5.1447
Å
Cell c
7.2527
Å
α angle
69.27
°
β angle
74.41
°
γ angle
40.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiPtN
Bi
2.00 · 33.3%
Pt
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6987
eV/atom
Formation energy
0.4616
eV/atom
Corrected total energy
-33.0735
eV
Raw total energy
-33.0735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
2.5196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2618_spg8

Decomposition

BiPt BiPtN2

Computed at

2023-06-18 02:25:20.941804

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: agm005692184).

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 agm005692184
data_agm005692184
_cell_length_a     4.84655
_cell_length_b     5.14473
_cell_length_c     7.25272
_cell_angle_alpha  69.26693
_cell_angle_beta   74.40821
_cell_angle_gamma  40.93387
_cell_volume       110.81128
_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
  Bi1 Bi 0.47509 0.00364 0.84554 1.00000
  Bi2 Bi 0.47783 0.32679 0.19451 1.00000
  Pt1 Pt 0.95062 0.47213 0.51984 1.00000
  Pt2 Pt 0.18588 0.80444 0.52038 1.00000
  N1 N 0.18355 0.93735 0.21503 1.00000
  N2 N 0.18077 0.63472 0.82582 1.00000
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