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Cs2(CuH3)3

Alexandria ALEX

Alex-ID: agm006192559 · Space group: P1 (#1)

Basic Information

Formula
Cs2(CuH3)3
Alex-ID
agm006192559
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
245.18
ų
Cell a
6.2648
Å
Cell b
14.7889
Å
Cell c
13.0839
Å
α angle
154.10
°
β angle
136.70
°
γ angle
64.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2(CuH3)3
Cs
2.00 · 14.3%
Cu
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.0988
eV/atom
Corrected total energy
-44.7328
eV
Raw total energy
-44.7328
eV

Electronic Structure

Indirect band gap
1.4352
eV
Direct band gap
1.4698
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1001_spg1

Decomposition

CsH10 CsCuH2 Cu

Computed at

2024-02-02 06:39:56

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: agm006192559).

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 agm006192559
data_agm006192559
_cell_length_a     6.26481
_cell_length_b     14.78894
_cell_length_c     13.08388
_cell_angle_alpha  154.09872
_cell_angle_beta   136.69846
_cell_angle_gamma  64.30102
_cell_volume       245.18485
_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 0.52360 0.79495 0.19552 1.00000
  Cs2 Cs 0.33206 0.74854 0.73110 1.00000
  Cu1 Cu 0.27919 0.65864 0.27396 1.00000
  Cu2 Cu 0.94717 0.09152 0.05190 1.00000
  Cu3 Cu 0.59666 0.27863 0.55495 1.00000
  H1 H 0.13596 0.43314 0.89874 1.00000
  H2 H 0.06980 0.92402 0.00848 1.00000
  H3 H 0.89422 0.25907 0.27575 1.00000
  H4 H 0.40768 0.87295 0.63125 1.00000
  H5 H 0.83433 0.90679 0.71741 1.00000
  H6 H 0.51628 0.37766 0.51664 1.00000
  H7 H 0.33875 0.03976 0.56535 1.00000
  H8 H 0.74506 0.45204 0.90167 1.00000
  H9 H 0.37924 0.16229 0.67729 1.00000
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