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Cs12Ag5H3

Alexandria ALEX

Alex-ID: agm007156311 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Cs12Ag5H3
Alex-ID
agm007156311
Elements
3
Sites
20
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
1,025.53
ų
Cell a
15.2602
Å
Cell b
15.2602
Å
Cell c
5.0840
Å
α angle
90.03
°
β angle
90.03
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs12Ag5H3
Cs
12.00 · 60.0%
Ag
5.00 · 25.0%
H
3.00 · 15.0%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
-0.0019
eV/atom
Corrected total energy
-34.2901
eV
Raw total energy
-34.2901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
12.0199
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B5C12_49_spg189

Decomposition

Cs Ag CsH

Computed at

2024-04-17 18:59:56.779659

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: agm007156311).

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 agm007156311
data_agm007156311
_cell_length_a     15.26022
_cell_length_b     15.26022
_cell_length_c     5.08405
_cell_angle_alpha  90.02794
_cell_angle_beta   90.02794
_cell_angle_gamma  119.97969
_cell_volume       1025.53455
_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 0.91037 0.09251 0.53761 1.00000
  Cs2 Cs 0.09251 0.91037 0.53761 1.00000
  Cs3 Cs 0.27429 0.27429 0.52498 1.00000
  Cs4 Cs 0.63214 0.09254 0.53361 1.00000
  Cs5 Cs 0.09254 0.63214 0.53361 1.00000
  Cs6 Cs 0.55276 0.55276 0.53054 1.00000
  Cs7 Cs 0.85360 0.64905 0.03354 1.00000
  Cs8 Cs 0.53564 0.29684 0.03056 1.00000
  Cs9 Cs 0.64905 0.85360 0.03354 1.00000
  Cs10 Cs 0.88767 0.33145 0.03286 1.00000
  Cs11 Cs 0.29684 0.53564 0.03056 1.00000
  Cs12 Cs 0.33145 0.88767 0.03286 1.00000
  Ag1 Ag 0.75872 0.42579 0.53218 1.00000
  Ag2 Ag 0.42579 0.75872 0.53218 1.00000
  Ag3 Ag 0.38305 0.09219 0.53133 1.00000
  Ag4 Ag 0.09219 0.38305 0.53133 1.00000
  Ag5 Ag 0.80186 0.80186 0.53330 1.00000
  H1 H 0.76192 0.09254 0.03394 1.00000
  H2 H 0.09254 0.76192 0.03394 1.00000
  H3 H 0.42268 0.42268 0.02936 1.00000
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