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Cu2H7C

Alexandria ALEX

Alex-ID: agm006198513 · Space group: P1 (#1)

Basic Information

Formula
Cu2H7C
Alex-ID
agm006198513
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.29
ų
Cell a
7.2687
Å
Cell b
7.3484
Å
Cell c
7.3246
Å
α angle
152.40
°
β angle
37.44
°
γ angle
142.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2H7C
H
7.00 · 70.0%
C
1.00 · 10.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1449
eV/atom
Formation energy
-0.0519
eV/atom
Corrected total energy
-40.7407
eV
Raw total energy
-40.7407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_940_spg1

Decomposition

H4C Cu CuH4

Computed at

2023-10-29 13:02:48

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: agm006198513).

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 agm006198513
data_agm006198513
_cell_length_a     7.26870
_cell_length_b     7.34839
_cell_length_c     7.32457
_cell_angle_alpha  152.39588
_cell_angle_beta   37.43784
_cell_angle_gamma  142.61899
_cell_volume       104.29280
_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 0.95216 0.59404 0.32656 1.00000
  H2 H 0.12661 0.29556 0.78287 1.00000
  H3 H 0.36694 0.79582 0.11741 1.00000
  H4 H 0.86438 0.83404 0.96359 1.00000
  H5 H 0.26647 0.45249 0.35151 1.00000
  H6 H 0.61406 0.12729 0.67654 1.00000
  H7 H 0.06456 0.75228 0.14789 1.00000
  C1 C 0.12764 0.60811 0.09309 1.00000
  Cu1 Cu 0.22283 0.94778 0.85559 1.00000
  Cu2 Cu 0.62674 0.64997 0.15312 1.00000
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