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CsH9

Alexandria ALEX

Alex-ID: agm006199115 · Space group: C2/m (#12)

Basic Information

Formula
CsH9
Alex-ID
agm006199115
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.51
ų
Cell a
9.6370
Å
Cell b
8.8829
Å
Cell c
5.0295
Å
α angle
148.00
°
β angle
38.37
°
γ angle
115.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsH9
H
9.00 · 90.0%
Cs
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.1184
eV/atom
Corrected total energy
-31.1983
eV
Raw total energy
-31.1983
eV

Electronic Structure

Indirect band gap
3.0828
eV
Direct band gap
3.1066
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_25_spg8

Decomposition

CsH3 CsH10

Computed at

2024-02-06 20:16:57

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: agm006199115).

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 agm006199115
data_agm006199115
_cell_length_a     9.63702
_cell_length_b     8.88286
_cell_length_c     5.02954
_cell_angle_alpha  147.99924
_cell_angle_beta   38.36833
_cell_angle_gamma  115.97259
_cell_volume       102.51287
_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 0.10712 0.75010 0.33757 1.00000
  H2 H 0.94383 0.82750 0.69914 1.00000
  H3 H 0.47577 0.22496 0.20886 1.00000
  H4 H 0.00336 0.48500 0.59395 1.00000
  H5 H 0.47344 0.65674 0.64832 1.00000
  H6 H 0.46976 0.08984 0.09258 1.00000
  H7 H 0.84011 0.56231 0.95538 1.00000
  H8 H 0.47648 0.21909 0.77604 1.00000
  H9 H 0.47086 0.08396 0.50443 1.00000
  Cs1 Cs 0.97166 0.15789 0.65190 1.00000
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