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Na2GaB2Pt5

Alexandria ALEX

Alex-ID: agm005131663 · Space group: P4/mbm (#127)

Basic Information

Formula
Na2GaB2Pt5
Alex-ID
agm005131663
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
285.81
ų
Cell a
3.0347
Å
Cell b
9.7046
Å
Cell c
9.7046
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2GaB2Pt5
Na
4.00 · 20.0%
Ga
2.00 · 10.0%
B
4.00 · 20.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-0.3784
eV/atom
Corrected total energy
-106.4921
eV
Raw total energy
-106.4921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

NaBPt3 Na2BPt2 Na(GaPt)2 Na3B5Pt9

Computed at

2022-07-14 13:40:53.502659

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: agm005131663).

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 agm005131663
data_agm005131663
_cell_length_a     3.03473
_cell_length_b     9.70461
_cell_length_c     9.70461
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.80954
_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 0.67621 0.17621 1.00000
  Na2 Na 0.00000 0.32379 0.82379 1.00000
  Na3 Na 0.00000 0.17621 0.32379 1.00000
  Na4 Na 0.00000 0.82379 0.67621 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12455 0.62455 1.00000
  B2 B 0.00000 0.87545 0.37545 1.00000
  B3 B 0.00000 0.62455 0.87545 1.00000
  B4 B 0.00000 0.37545 0.12455 1.00000
  Pt1 Pt 0.50000 0.21883 0.06989 1.00000
  Pt2 Pt 0.50000 0.78117 0.93011 1.00000
  Pt3 Pt 0.50000 0.06989 0.78117 1.00000
  Pt4 Pt 0.50000 0.71883 0.43011 1.00000
  Pt5 Pt 0.50000 0.93011 0.21883 1.00000
  Pt6 Pt 0.50000 0.28117 0.56989 1.00000
  Pt7 Pt 0.50000 0.56989 0.71883 1.00000
  Pt8 Pt 0.50000 0.43011 0.28117 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
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