Navigation

HEAS Data Platform · Materials Science Database

Ba4NaH10

Alexandria ALEX

Alex-ID: agm006010874 · Space group: R-3m (#166)

Basic Information

Formula
Ba4NaH10
Alex-ID
agm006010874
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
277.06
ų
Cell a
4.4331
Å
Cell b
4.4331
Å
Cell c
16.4793
Å
α angle
82.27
°
β angle
82.27
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4NaH10
Ba
4.00 · 26.7%
Na
1.00 · 6.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1474
eV/atom
Formation energy
-0.3626
eV/atom
Corrected total energy
-46.8468
eV
Raw total energy
-46.8468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_58_spg166

Decomposition

NaH7 NaH BaH2

Computed at

2023-07-10 05:25:13.018648

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: agm006010874).

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 agm006010874
data_agm006010874
_cell_length_a     4.43306
_cell_length_b     4.43306
_cell_length_c     16.47931
_cell_angle_alpha  82.27007
_cell_angle_beta   82.27007
_cell_angle_gamma  59.99999
_cell_volume       277.06020
_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 0.38633 0.38633 0.84101 1.00000
  Ba2 Ba 0.79543 0.79543 0.61370 1.00000
  Ba3 Ba 0.20457 0.20457 0.38630 1.00000
  Ba4 Ba 0.61367 0.61367 0.15899 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  H1 H 0.95624 0.95624 0.13129 1.00000
  H2 H 0.14819 0.14819 0.55543 1.00000
  H3 H 0.55689 0.55689 0.32934 1.00000
  H4 H 0.32455 0.32455 0.02636 1.00000
  H5 H 0.74123 0.74123 0.77630 1.00000
  H6 H 0.67545 0.67545 0.97364 1.00000
  H7 H 0.85181 0.85181 0.44457 1.00000
  H8 H 0.25877 0.25877 0.22370 1.00000
  H9 H 0.04376 0.04376 0.86871 1.00000
  H10 H 0.44311 0.44311 0.67066 1.00000
Get direct link