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Ba3(NaH)2

Alexandria ALEX

Alex-ID: agm006248971 · Space group: P2_1/c (#14)

Basic Information

Formula
Ba3(NaH)2
Alex-ID
agm006248971
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
521.93
ų
Cell a
8.0386
Å
Cell b
7.6833
Å
Cell c
8.6803
Å
α angle
76.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(NaH)2
Ba
6.00 · 42.9%
Na
4.00 · 28.6%
H
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.2074
eV/atom
Corrected total energy
-32.6745
eV
Raw total energy
-32.6745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0533
eV
DOS at Fermi level
8.8493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_199_spg14

Decomposition

Ba2NaH2 BaNa

Computed at

2024-02-20 01:30:55

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: agm006248971).

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 agm006248971
data_agm006248971
_cell_length_a     8.03859
_cell_length_b     7.68327
_cell_length_c     8.68033
_cell_angle_alpha  76.78758
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       521.92938
_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
  Ba1 Ba 0.32737 0.92969 0.19326 1.00000
  Ba2 Ba 0.82737 0.07031 0.30674 1.00000
  Ba3 Ba 0.67263 0.07031 0.80674 1.00000
  Ba4 Ba 0.17263 0.92969 0.69326 1.00000
  Ba5 Ba 0.00000 0.50000 0.50000 1.00000
  Ba6 Ba 0.50000 0.50000 0.00000 1.00000
  Na1 Na 0.93171 0.67385 0.06302 1.00000
  Na2 Na 0.43171 0.32615 0.43698 1.00000
  Na3 Na 0.06829 0.32615 0.93698 1.00000
  Na4 Na 0.56829 0.67385 0.56302 1.00000
  H1 H 0.08269 0.84988 0.41719 1.00000
  H2 H 0.58269 0.15012 0.08281 1.00000
  H3 H 0.91731 0.15012 0.58281 1.00000
  H4 H 0.41731 0.84988 0.91719 1.00000
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