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Cs5AgH6

Alexandria ALEX

Alex-ID: agm003676715 · Space group: C2/m (#12)

Basic Information

Formula
Cs5AgH6
Alex-ID
agm003676715
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.40
ų
Cell a
7.5002
Å
Cell b
7.6309
Å
Cell c
7.5886
Å
α angle
59.82
°
β angle
82.75
°
γ angle
75.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5AgH6
Cs
5.00 · 41.7%
Ag
1.00 · 8.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.1312
eV/atom
Corrected total energy
-28.1458
eV
Raw total energy
-28.1458
eV

Electronic Structure

Indirect band gap
2.0600
eV
Direct band gap
2.1790
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_66_spg12

Decomposition

Cs2AgH3 CsH

Computed at

2022-04-09 21:36:47.971481

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: agm003676715).

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 agm003676715
data_agm003676715
_cell_length_a     7.50022
_cell_length_b     7.63088
_cell_length_c     7.58865
_cell_angle_alpha  59.81573
_cell_angle_beta   82.74672
_cell_angle_gamma  75.45655
_cell_volume       363.40456
_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 0.50000 0.15428 0.69145 1.00000
  Cs2 Cs 0.00000 0.29980 0.40040 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Cs4 Cs 1.00000 0.70020 0.59960 1.00000
  Cs5 Cs 0.50000 0.84572 0.30855 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.71322 0.10720 0.36110 1.00000
  H2 H 0.28678 0.53170 0.36110 1.00000
  H3 H 0.13834 0.15071 0.00000 1.00000
  H4 H 0.86166 0.84929 1.00000 1.00000
  H5 H 0.71322 0.46830 0.63890 1.00000
  H6 H 0.28678 0.89280 0.63890 1.00000
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