Navigation

HEAS Data Platform · Materials Science Database

Ba2NaSiH

Alexandria ALEX

Alex-ID: agm007185756 · Space group: P2_1/m (#11)

Basic Information

Formula
Ba2NaSiH
Alex-ID
agm007185756
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
284.13
ų
Cell a
4.9929
Å
Cell b
7.9608
Å
Cell c
7.8753
Å
α angle
65.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NaSiH
Ba
4.00 · 40.0%
Na
2.00 · 20.0%
Si
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0952
eV/atom
Formation energy
-0.2591
eV/atom
Corrected total energy
-30.2453
eV
Raw total energy
-30.2453
eV

Electronic Structure

Indirect band gap
0.4765
eV
Direct band gap
0.5015
eV
DOS at Fermi level
-0.1478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

Ba2Si BaH2 BaSi Na

Computed at

2024-03-06 03:21:08.373443

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: agm007185756).

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 agm007185756
data_agm007185756
_cell_length_a     4.99292
_cell_length_b     7.96076
_cell_length_c     7.87529
_cell_angle_alpha  65.18915
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.13004
_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 0.75000 0.85039 0.89055 1.00000
  Ba2 Ba 0.75000 0.44552 0.73025 1.00000
  Ba3 Ba 0.25000 0.14961 0.10945 1.00000
  Ba4 Ba 0.25000 0.55448 0.26975 1.00000
  Na1 Na 0.25000 0.83373 0.56632 1.00000
  Na2 Na 0.75000 0.16627 0.43368 1.00000
  Si1 Si 0.25000 0.17026 0.67575 1.00000
  Si2 Si 0.75000 0.82974 0.32425 1.00000
  H1 H 0.25000 0.58326 0.88420 1.00000
  H2 H 0.75000 0.41674 0.11580 1.00000
Get direct link