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Ba2NaH3

Alexandria ALEX

Alex-ID: agm005808003 · Space group: C2/m (#12)

Basic Information

Formula
Ba2NaH3
Alex-ID
agm005808003
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.46
ų
Cell a
4.4643
Å
Cell b
7.7737
Å
Cell c
10.7396
Å
α angle
111.25
°
β angle
90.00
°
γ angle
106.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NaH3
Ba
4.00 · 33.3%
Na
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.4057
eV/atom
Corrected total energy
-34.6363
eV
Raw total energy
-34.6363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0796
eV
DOS at Fermi level
3.8506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_432_spg12

Decomposition

Ba2NaH2 Na BaH2

Computed at

2023-07-10 00:28:40.131213

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: agm005808003).

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 agm005808003
data_agm005808003
_cell_length_a     4.46431
_cell_length_b     7.77372
_cell_length_c     10.73962
_cell_angle_alpha  111.25492
_cell_angle_beta   89.99996
_cell_angle_gamma  106.68691
_cell_volume       330.46062
_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 0.50287 0.00573 0.78158 1.00000
  Ba2 Ba 0.49713 0.99427 0.21842 1.00000
  Ba3 Ba 0.84142 0.68284 0.42119 1.00000
  Ba4 Ba 0.15858 0.31716 0.57881 1.00000
  Na1 Na 0.79447 0.58894 0.89977 1.00000
  Na2 Na 0.20553 0.41106 0.10023 1.00000
  H1 H 0.33796 0.67592 0.57225 1.00000
  H2 H 0.99876 0.99752 0.64975 1.00000
  H3 H 0.64981 0.29963 0.71022 1.00000
  H4 H 0.35019 0.70037 0.28978 1.00000
  H5 H 0.00124 0.00248 0.35025 1.00000
  H6 H 0.66204 0.32408 0.42775 1.00000
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