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NaGaH6Pt

Alexandria ALEX

Alex-ID: agm007124476 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
NaGaH6Pt
Alex-ID
agm007124476
Elements
4
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
100.70
ų
Cell a
5.0177
Å
Cell b
5.9369
Å
Cell c
4.4561
Å
α angle
49.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaGaH6Pt
Na
1.00 · 11.1%
Ga
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1627
eV/atom
Formation energy
-0.1553
eV/atom
Corrected total energy
-31.2721
eV
Raw total energy
-31.2721
eV

Electronic Structure

Indirect band gap
0.2820
eV
Direct band gap
1.6919
eV
DOS at Fermi level
0.0488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_306_spg1

Decomposition

Ga2Pt Na2H6Pt H2

Computed at

2024-01-28 03:29:02.571086

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: agm007124476).

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 agm007124476
data_agm007124476
_cell_length_a     5.01771
_cell_length_b     5.93690
_cell_length_c     4.45611
_cell_angle_alpha  49.34258
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       100.70361
_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 0.50000 0.14484 0.88478 1.00000
  Ga1 Ga 0.00000 0.65450 0.58169 1.00000
  H1 H 0.73584 0.65265 0.38316 1.00000
  H2 H 0.25573 0.40630 0.08378 1.00000
  H3 H 0.23643 0.95084 0.63172 1.00000
  H4 H 0.26416 0.65265 0.38316 1.00000
  H5 H 0.76357 0.95084 0.63172 1.00000
  H6 H 0.74427 0.40630 0.08378 1.00000
  Pt1 Pt 0.00000 0.18429 0.33302 1.00000
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