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NaBi2P2Pt7

Alexandria ALEX

Alex-ID: agm004591663 · Space group: I4/mmm (#139)

Basic Information

Formula
NaBi2P2Pt7
Alex-ID
agm004591663
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
234.03
ų
Cell a
3.9962
Å
Cell b
3.9961
Å
Cell c
14.9233
Å
α angle
82.33
°
β angle
82.33
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBi2P2Pt7
Na
1.00 · 8.3%
Bi
2.00 · 16.7%
P
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.3375
eV/atom
Corrected total energy
-66.5668
eV
Raw total energy
-66.5668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_158_spg139

Decomposition

NaPPt3 P2Pt5 BiPt P2Pt

Computed at

2022-06-27 11:14:02.290732

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: agm004591663).

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 agm004591663
data_agm004591663
_cell_length_a     3.99615
_cell_length_b     3.99615
_cell_length_c     14.92330
_cell_angle_alpha  82.33165
_cell_angle_beta   82.33165
_cell_angle_gamma  89.98412
_cell_volume       234.03299
_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 0.79055 0.79055 0.41952 1.00000
  Bi2 Bi 0.20945 0.20945 0.58048 1.00000
  P1 P 0.61331 0.61331 0.77207 1.00000
  P2 P 0.38669 0.38669 0.22793 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.30719 0.30719 0.38564 1.00000
  Pt3 Pt 0.69281 0.69281 0.61436 1.00000
  Pt4 Pt 0.92830 0.42836 0.14473 1.00000
  Pt5 Pt 0.42836 0.92830 0.14473 1.00000
  Pt6 Pt 0.57164 0.07170 0.85527 1.00000
  Pt7 Pt 0.07170 0.57164 0.85527 1.00000
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