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Na(Bi2Pt)2

Alexandria ALEX

Alex-ID: agm044170074 · Space group: R-3m (#166)

Basic Information

Formula
Na(Bi2Pt)2
Alex-ID
agm044170074
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
195.10
ų
Cell a
4.5040
Å
Cell b
4.5040
Å
Cell c
11.4037
Å
α angle
78.65
°
β angle
101.35
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Bi2Pt)2
Na
1.00 · 14.3%
Bi
4.00 · 57.1%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2875
eV/atom
Corrected total energy
-31.0316
eV
Raw total energy
-31.0316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_85_spg160

Decomposition

Na(Bi2Pt)2

Computed at

2025-04-18 15:46:08

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: agm044170074).

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 agm044170074
data_agm044170074
_cell_length_a     4.50400
_cell_length_b     4.50400
_cell_length_c     11.40368
_cell_angle_alpha  78.65185
_cell_angle_beta   101.34815
_cell_angle_gamma  119.99925
_cell_volume       195.10390
_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 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.60485 0.39515 0.81534 1.00000
  Bi2 Bi 0.79826 0.20174 0.39412 1.00000
  Bi3 Bi 0.20174 0.79826 0.60588 1.00000
  Bi4 Bi 0.39515 0.60485 0.18466 1.00000
  Pt1 Pt 0.90302 0.09698 0.70982 1.00000
  Pt2 Pt 0.09698 0.90302 0.29018 1.00000
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