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Na2BeH6Pt

Alexandria ALEX

Alex-ID: agm008148372 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na2BeH6Pt
Alex-ID
agm008148372
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
188.29
ų
Cell a
9.0079
Å
Cell b
9.0079
Å
Cell c
9.0079
Å
α angle
32.56
°
β angle
32.56
°
γ angle
32.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2BeH6Pt
Na
4.00 · 20.0%
Be
2.00 · 10.0%
H
12.00 · 60.0%
Pt
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2190
eV/atom
Formation energy
-0.2050
eV/atom
Corrected total energy
-67.8809
eV
Raw total energy
-67.8809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0506
eV
DOS at Fermi level
3.7341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

NaBeH3 Na2H6Pt Be5Pt

Computed at

2024-02-08 19:18:25

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: agm008148372).

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 agm008148372
data_agm008148372
_cell_length_a     9.00788
_cell_length_b     9.00788
_cell_length_c     9.00788
_cell_angle_alpha  32.56269
_cell_angle_beta   32.56269
_cell_angle_gamma  32.56269
_cell_volume       188.29229
_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 0.12094 0.12094 0.12094 1.00000
  Na2 Na 0.87906 0.87906 0.87906 1.00000
  Na3 Na 0.29419 0.29419 0.29419 1.00000
  Na4 Na 0.70581 0.70581 0.70581 1.00000
  Be1 Be 0.40705 0.40705 0.40705 1.00000
  Be2 Be 0.59295 0.59295 0.59295 1.00000
  H1 H 0.15287 0.60862 0.60862 1.00000
  H2 H 0.60862 0.60862 0.15287 1.00000
  H3 H 0.60862 0.15287 0.60862 1.00000
  H4 H 0.84713 0.39138 0.39138 1.00000
  H5 H 0.39138 0.39138 0.84713 1.00000
  H6 H 0.39138 0.84713 0.39138 1.00000
  H7 H 0.30476 0.78504 0.78504 1.00000
  H8 H 0.78504 0.78504 0.30476 1.00000
  H9 H 0.78504 0.30476 0.78504 1.00000
  H10 H 0.69524 0.21496 0.21496 1.00000
  H11 H 0.21496 0.21496 0.69524 1.00000
  H12 H 0.21496 0.69524 0.21496 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
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