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Cs3(AgH2)2

Alexandria ALEX

Alex-ID: agm005692196 · Space group: Immm (#71)

Basic Information

Formula
Cs3(AgH2)2
Alex-ID
agm005692196
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
267.00
ų
Cell a
5.0628
Å
Cell b
8.0183
Å
Cell c
8.0183
Å
α angle
61.91
°
β angle
71.60
°
γ angle
71.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(AgH2)2
Cs
3.00 · 33.3%
Ag
2.00 · 22.2%
H
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.1236
eV/atom
Corrected total energy
-22.3434
eV
Raw total energy
-22.3434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_2_spg71

Decomposition

Cs2AgH3 Ag CsH

Computed at

2023-06-27 03:49:28.702295

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: agm005692196).

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 agm005692196
data_agm005692196
_cell_length_a     5.06278
_cell_length_b     8.01832
_cell_length_c     8.01832
_cell_angle_alpha  61.91097
_cell_angle_beta   71.59687
_cell_angle_gamma  71.59687
_cell_volume       266.99823
_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
  Cs1 Cs 0.30354 0.19646 0.19646 1.00000
  Cs2 Cs 0.50000 0.50000 0.50000 1.00000
  Cs3 Cs 0.69646 0.80354 0.80354 1.00000
  Ag1 Ag 0.00000 0.80635 0.19365 1.00000
  Ag2 Ag 1.00000 0.19365 0.80635 1.00000
  H1 H 0.86716 0.91642 0.34927 1.00000
  H2 H 0.13284 0.65073 0.08358 1.00000
  H3 H 0.13284 0.08358 0.65073 1.00000
  H4 H 0.86716 0.34927 0.91642 1.00000
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