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Na(Sb2Pt3)2

Alexandria ALEX

Alex-ID: agm003661436 · Space group: I-42m (#121)

Basic Information

Formula
Na(Sb2Pt3)2
Alex-ID
agm003661436
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
235.01
ų
Cell a
6.9607
Å
Cell b
6.9607
Å
Cell c
6.9607
Å
α angle
88.39
°
β angle
120.93
°
γ angle
120.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Sb2Pt3)2
Na
1.00 · 9.1%
Sb
4.00 · 36.4%
Pt
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.3173
eV/atom
Corrected total energy
-57.8270
eV
Raw total energy
-57.8270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

SbPt NaPt2

Computed at

2022-04-08 11:56:36.786065

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: agm003661436).

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 agm003661436
data_agm003661436
_cell_length_a     6.96065
_cell_length_b     6.96065
_cell_length_c     6.96065
_cell_angle_alpha  88.39059
_cell_angle_beta   120.93350
_cell_angle_gamma  120.93350
_cell_volume       235.00528
_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
  Sb1 Sb 1.00000 0.12537 0.56482 1.00000
  Sb2 Sb 0.56055 0.43518 0.43518 1.00000
  Sb3 Sb 1.00000 0.56482 0.12537 1.00000
  Sb4 Sb 0.43945 0.87463 0.87463 1.00000
  Pt1 Pt 0.00000 0.77440 0.45362 1.00000
  Pt2 Pt 0.00000 0.45362 0.77440 1.00000
  Pt3 Pt 0.67923 0.22560 0.22560 1.00000
  Pt4 Pt 0.50000 0.00000 0.50000 1.00000
  Pt5 Pt 0.32077 0.54638 0.54638 1.00000
  Pt6 Pt 0.50000 0.50000 0.00000 1.00000
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