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Na2Ga2H5

Alexandria ALEX

Alex-ID: agm007076497 · Space group: P-1 (#2)

Basic Information

Formula
Na2Ga2H5
Alex-ID
agm007076497
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
134.99
ų
Cell a
5.6410
Å
Cell b
4.7883
Å
Cell c
5.7847
Å
α angle
111.12
°
β angle
86.01
°
γ angle
111.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ga2H5
Na
2.00 · 22.2%
Ga
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1100
eV/atom
Formation energy
-0.0953
eV/atom
Corrected total energy
-25.7529
eV
Raw total energy
-25.7529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_733_spg2

Decomposition

NaGaH2 NaGaH4

Computed at

2024-08-14 03:01:40.620551

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: agm007076497).

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 agm007076497
data_agm007076497
_cell_length_a     5.64096
_cell_length_b     4.78831
_cell_length_c     5.78466
_cell_angle_alpha  111.12366
_cell_angle_beta   86.00705
_cell_angle_gamma  111.75986
_cell_volume       134.99368
_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 0.25121 0.41411 0.18182 1.00000
  Na2 Na 0.85991 0.58623 0.70683 1.00000
  Ga1 Ga 0.65803 0.05715 0.15080 1.00000
  Ga2 Ga 0.45311 0.94245 0.73821 1.00000
  H1 H 0.28958 0.55584 0.60531 1.00000
  H2 H 0.82057 0.44399 0.28366 1.00000
  H3 H 0.55569 0.99944 0.44437 1.00000
  H4 H 0.22439 0.08192 0.76788 1.00000
  H5 H 0.88750 0.91888 0.12113 1.00000
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