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BaNa2(AgH3)2

Alexandria ALEX

Alex-ID: agm090103899 · Space group: R-3m (#166)

Basic Information

Formula
BaNa2(AgH3)2
Alex-ID
agm090103899
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.95
ų
Cell a
7.7447
Å
Cell b
7.7447
Å
Cell c
7.7447
Å
α angle
42.75
°
β angle
42.75
°
γ angle
42.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNa2(AgH3)2
Ba
1.00 · 9.1%
Na
2.00 · 18.2%
Ag
2.00 · 18.2%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1260
eV/atom
Formation energy
-0.1446
eV/atom
Corrected total energy
-31.2921
eV
Raw total energy
-31.2921
eV

Electronic Structure

Indirect band gap
0.3625
eV
Direct band gap
0.9068
eV
DOS at Fermi level
0.0735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_187_spg166

Decomposition

NaH7 NaH Ag BaH2

Computed at

2025-05-27 03:27:42

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: agm090103899).

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 agm090103899
data_agm090103899
_cell_length_a     7.74473
_cell_length_b     7.74473
_cell_length_c     7.74473
_cell_angle_alpha  42.75479
_cell_angle_beta   42.75479
_cell_angle_gamma  42.75479
_cell_volume       193.94788
_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 0.50000 0.50000 0.50000 1.00000
  Na1 Na 0.31010 0.31010 0.31010 1.00000
  Na2 Na 0.68990 0.68990 0.68990 1.00000
  Ag1 Ag 0.07005 0.07005 0.07005 1.00000
  Ag2 Ag 0.92995 0.92995 0.92995 1.00000
  H1 H 0.75262 0.29137 0.75262 1.00000
  H2 H 0.24738 0.70863 0.24738 1.00000
  H3 H 0.24738 0.24738 0.70863 1.00000
  H4 H 0.75262 0.75262 0.29137 1.00000
  H5 H 0.29137 0.75262 0.75262 1.00000
  H6 H 0.70863 0.24738 0.24738 1.00000
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