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Cu2H3

Alexandria ALEX

Alex-ID: agm007332283 · Space group: P-1 (#2)

Basic Information

Formula
Cu2H3
Alex-ID
agm007332283
Elements
2
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
161.62
ų
Cell a
2.7265
Å
Cell b
8.0356
Å
Cell c
8.1974
Å
α angle
66.91
°
β angle
97.93
°
γ angle
84.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2H3
Cu
8.00 · 40.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1673
eV/atom
Formation energy
0.1494
eV/atom
Corrected total energy
-69.1685
eV
Raw total energy
-69.1685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1841
eV
DOS at Fermi level
2.0334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_4341_spg2

Decomposition

CuH4 Cu

Computed at

2024-08-07 20:35:23.806545

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: agm007332283).

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 agm007332283
data_agm007332283
_cell_length_a     2.72648
_cell_length_b     8.03555
_cell_length_c     8.19744
_cell_angle_alpha  66.90510
_cell_angle_beta   97.92790
_cell_angle_gamma  84.95899
_cell_volume       161.62430
_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 0.73423 0.12561 0.53022 1.00000
  Cu2 Cu 0.26577 0.87439 0.46978 1.00000
  Cu3 Cu 0.93720 0.59904 0.74603 1.00000
  Cu4 Cu 0.06280 0.40096 0.25397 1.00000
  Cu5 Cu 0.68429 0.87534 0.16526 1.00000
  Cu6 Cu 0.31571 0.12466 0.83474 1.00000
  Cu7 Cu 0.51820 0.33299 0.00364 1.00000
  Cu8 Cu 0.48180 0.66701 0.99636 1.00000
  H1 H 0.62887 0.35643 0.39227 1.00000
  H2 H 0.37113 0.64357 0.60773 1.00000
  H3 H 0.36409 0.89271 0.96652 1.00000
  H4 H 0.63591 0.10729 0.03348 1.00000
  H5 H 0.69945 0.01428 0.38830 1.00000
  H6 H 0.30055 0.98572 0.61170 1.00000
  H7 H 0.93688 0.73906 0.85489 1.00000
  H8 H 0.06312 0.26094 0.14511 1.00000
  H9 H 0.86291 0.63460 0.18785 1.00000
  H10 H 0.13709 0.36540 0.81215 1.00000
  H11 H 0.76014 0.19332 0.69836 1.00000
  H12 H 0.23986 0.80668 0.30164 1.00000
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