Navigation

HEAS Data Platform · Materials Science Database

Cu5H4

Alexandria ALEX

Alex-ID: agm007267639 · Space group: P-1 (#2)

Basic Information

Formula
Cu5H4
Alex-ID
agm007267639
Elements
2
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
156.49
ų
Cell a
4.6408
Å
Cell b
5.6042
Å
Cell c
8.8016
Å
α angle
125.00
°
β angle
122.40
°
γ angle
65.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5H4
Cu
10.00 · 55.6%
H
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1482
eV/atom
Formation energy
0.1349
eV/atom
Corrected total energy
-65.0890
eV
Raw total energy
-65.0890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0448
eV
DOS at Fermi level
2.6839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_853_spg2

Decomposition

CuH4 Cu

Computed at

2025-05-29 02:19:48

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: agm007267639).

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 agm007267639
data_agm007267639
_cell_length_a     4.64082
_cell_length_b     5.60416
_cell_length_c     8.80157
_cell_angle_alpha  124.99585
_cell_angle_beta   122.40135
_cell_angle_gamma  65.63811
_cell_volume       156.48630
_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 0.02569 0.21260 0.95143 1.00000
  Cu2 Cu 0.45342 0.93122 0.78087 1.00000
  Cu3 Cu 0.97431 0.78740 0.04857 1.00000
  Cu4 Cu 0.54658 0.06878 0.21913 1.00000
  Cu5 Cu 0.78204 0.38876 0.67493 1.00000
  Cu6 Cu 0.21796 0.61124 0.32507 1.00000
  Cu7 Cu 0.61540 0.40326 0.13177 1.00000
  Cu8 Cu 0.84900 0.73869 0.59730 1.00000
  Cu9 Cu 0.38460 0.59674 0.86823 1.00000
  Cu10 Cu 0.15100 0.26131 0.40270 1.00000
  H1 H 0.59805 0.26554 0.89364 1.00000
  H2 H 0.00431 0.06270 0.70877 1.00000
  H3 H 0.40195 0.73446 0.10636 1.00000
  H4 H 0.99569 0.93730 0.29123 1.00000
  H5 H 0.90688 0.58465 0.37290 1.00000
  H6 H 0.43593 0.86298 0.55956 1.00000
  H7 H 0.09312 0.41535 0.62710 1.00000
  H8 H 0.56407 0.13702 0.44044 1.00000
Get direct link