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Ba2AgH7

Alexandria ALEX

Alex-ID: agm006200464 · Space group: R-3m (#166)

Basic Information

Formula
Ba2AgH7
Alex-ID
agm006200464
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.70
ų
Cell a
5.2856
Å
Cell b
5.2843
Å
Cell c
8.7215
Å
α angle
107.55
°
β angle
72.40
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AgH7
H
7.00 · 70.0%
Ba
2.00 · 20.0%
Ag
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1974
eV/atom
Formation energy
-0.1547
eV/atom
Corrected total energy
-30.9219
eV
Raw total energy
-30.9219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
1.7021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

H2 Ag BaH2

Computed at

2023-10-15 13:29:10

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: agm006200464).

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 agm006200464
data_agm006200464
_cell_length_a     5.28558
_cell_length_b     5.28434
_cell_length_c     8.72146
_cell_angle_alpha  107.54619
_cell_angle_beta   72.40237
_cell_angle_gamma  120.01295
_cell_volume       197.70380
_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
  H1 H 0.10099 0.72884 0.11474 1.00000
  H2 H 0.84556 0.98278 0.87886 1.00000
  H3 H 0.34655 0.48382 0.87884 1.00000
  H4 H 0.10083 0.22781 0.11478 1.00000
  H5 H 0.47314 0.85525 0.49684 1.00000
  H6 H 0.59996 0.22775 0.11478 1.00000
  H7 H 0.84565 0.48380 0.87884 1.00000
  Ba1 Ba 0.37301 0.95666 0.79769 1.00000
  Ba2 Ba 0.57347 0.75490 0.19600 1.00000
  Ag1 Ag 0.97325 0.35579 0.99680 1.00000
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