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Cu10H3

Alexandria ALEX

Alex-ID: agm007267710 · Space group: Cm (#8)

Basic Information

Formula
Cu10H3
Alex-ID
agm007267710
Elements
2
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
131.70
ų
Cell a
7.0156
Å
Cell b
7.0156
Å
Cell c
7.5634
Å
α angle
73.38
°
β angle
73.38
°
γ angle
21.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu10H3
Cu
10.00 · 76.9%
H
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
0.1345
eV/atom
Corrected total energy
-49.5706
eV
Raw total energy
-49.5706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B10_119_spg8

Decomposition

CuH4 Cu

Computed at

2024-06-24 12:01:45.074603

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: agm007267710).

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 agm007267710
data_agm007267710
_cell_length_a     7.01557
_cell_length_b     7.01557
_cell_length_c     7.56336
_cell_angle_alpha  73.37859
_cell_angle_beta   73.37859
_cell_angle_gamma  21.70461
_cell_volume       131.69951
_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 0.65441 0.65441 0.63079 1.00000
  Cu2 Cu 0.26114 0.26114 0.35497 1.00000
  Cu3 Cu 0.45777 0.45777 0.72999 1.00000
  Cu4 Cu 0.46400 0.46400 0.25789 1.00000
  Cu5 Cu 0.85761 0.85761 0.01267 1.00000
  Cu6 Cu 0.65702 0.65702 0.13763 1.00000
  Cu7 Cu 0.26260 0.26260 0.83508 1.00000
  Cu8 Cu 0.05393 0.05393 0.94788 1.00000
  Cu9 Cu 0.86008 0.86008 0.54397 1.00000
  Cu10 Cu 0.05892 0.05892 0.44151 1.00000
  H1 H 0.94764 0.94764 0.12351 1.00000
  H2 H 0.15602 0.15602 0.77157 1.00000
  H3 H 0.76178 0.76178 0.21253 1.00000
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