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BaAgH4

Alexandria ALEX

Alex-ID: agm005771777 · Space group: C2/c (#15)

Basic Information

Formula
BaAgH4
Alex-ID
agm005771777
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
170.31
ų
Cell a
5.0287
Å
Cell b
5.3962
Å
Cell c
7.5433
Å
α angle
107.52
°
β angle
90.00
°
γ angle
117.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAgH4
Ba
2.00 · 16.7%
Ag
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-0.1864
eV/atom
Corrected total energy
-37.7027
eV
Raw total energy
-37.7027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
1.3542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_828_spg15

Decomposition

H2 Ag BaH2

Computed at

2023-07-09 23:54:14.340214

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: agm005771777).

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 agm005771777
data_agm005771777
_cell_length_a     5.02866
_cell_length_b     5.39622
_cell_length_c     7.54329
_cell_angle_alpha  107.52103
_cell_angle_beta   90.00000
_cell_angle_gamma  117.77130
_cell_volume       170.30911
_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 0.22115 1.00000 0.75000 1.00000
  Ba2 Ba 0.77885 0.00000 0.25000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  H1 H 0.35808 0.11288 0.42345 1.00000
  H2 H 0.82832 0.56950 0.39040 1.00000
  H3 H 0.24521 0.88712 0.07655 1.00000
  H4 H 0.64192 0.88712 0.57655 1.00000
  H5 H 0.17168 0.43050 0.60960 1.00000
  H6 H 0.25882 0.43050 0.10960 1.00000
  H7 H 0.74118 0.56950 0.89040 1.00000
  H8 H 0.75479 0.11288 0.92345 1.00000
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