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CsCuH6

Alexandria ALEX

Alex-ID: agm007357942 · Space group: C2 (#5)

Basic Information

Formula
CsCuH6
Alex-ID
agm007357942
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
124.15
ų
Cell a
5.0952
Å
Cell b
6.1719
Å
Cell c
5.1406
Å
α angle
113.88
°
β angle
60.24
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCuH6
Cs
1.00 · 12.5%
Cu
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.1092
eV/atom
Corrected total energy
-25.3284
eV
Raw total energy
-25.3284
eV

Electronic Structure

Indirect band gap
2.3948
eV
Direct band gap
2.6843
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_4_spg166

Decomposition

CsH10 CsCuH2 Cu

Computed at

2024-03-16 20:42:58.045498

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: agm007357942).

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 agm007357942
data_agm007357942
_cell_length_a     5.09521
_cell_length_b     6.17188
_cell_length_c     5.14057
_cell_angle_alpha  113.88067
_cell_angle_beta   60.24397
_cell_angle_gamma  90.00943
_cell_volume       124.15494
_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 0.54941 0.37503 0.99989 1.00000
  Cu1 Cu 0.05359 0.87491 0.99991 1.00000
  H1 H 0.95125 0.15739 0.19654 1.00000
  H2 H 0.75416 0.79458 0.45669 1.00000
  H3 H 0.22096 0.96005 0.39058 1.00000
  H4 H 0.61147 0.79004 0.60952 1.00000
  H5 H 0.14862 0.59241 0.80341 1.00000
  H6 H 0.21054 0.95560 0.54346 1.00000
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