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Cu7H9

Alexandria ALEX

Alex-ID: agm006368804 · Space group: C2 (#5)

Basic Information

Formula
Cu7H9
Alex-ID
agm006368804
Elements
2
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
131.02
ų
Cell a
4.3400
Å
Cell b
4.5698
Å
Cell c
7.5108
Å
α angle
89.72
°
β angle
90.20
°
γ angle
118.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu7H9
Cu
7.00 · 43.8%
H
9.00 · 56.3%

Energy & Stability

Energy above hull
0.1688
eV/atom
Formation energy
0.1520
eV/atom
Corrected total energy
-55.8452
eV
Raw total energy
-55.8452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2476
eV
DOS at Fermi level
2.1443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A7B9_182_spg5

Decomposition

CuH4 Cu

Computed at

2024-08-08 01:52:47.404530

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: agm006368804).

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 agm006368804
data_agm006368804
_cell_length_a     4.34002
_cell_length_b     4.56980
_cell_length_c     7.51084
_cell_angle_alpha  89.71701
_cell_angle_beta   90.19515
_cell_angle_gamma  118.40916
_cell_volume       131.02159
_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
  Cu1 Cu 0.91877 0.99844 0.98882 1.00000
  Cu2 Cu 0.91655 0.59518 0.49017 1.00000
  Cu3 Cu 0.59131 0.94981 0.32596 1.00000
  Cu4 Cu 0.51573 0.14200 0.71906 1.00000
  Cu5 Cu 0.25457 0.27233 0.40663 1.00000
  Cu6 Cu 0.19294 0.54809 0.83039 1.00000
  Cu7 Cu 0.63720 0.39921 0.09231 1.00000
  H1 H 0.01068 0.66251 0.00298 1.00000
  H2 H 0.62158 0.88055 0.81465 1.00000
  H3 H 0.31271 0.26945 0.90560 1.00000
  H4 H 0.87420 0.95549 0.47675 1.00000
  H5 H 0.13318 0.77648 0.67926 1.00000
  H6 H 0.52470 0.43937 0.59208 1.00000
  H7 H 0.62727 0.76704 0.13750 1.00000
  H8 H 0.35312 0.10281 0.22119 1.00000
  H9 H 0.18930 0.58885 0.33805 1.00000
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