Navigation

HEAS Data Platform · Materials Science Database

Cu2H7W

Alexandria ALEX

Alex-ID: agm006198564 · Space group: Cm (#8)

Basic Information

Formula
Cu2H7W
Alex-ID
agm006198564
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
84.48
ų
Cell a
4.8143
Å
Cell b
3.7288
Å
Cell c
5.5935
Å
α angle
109.30
°
β angle
69.38
°
γ angle
112.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2H7W
H
7.00 · 70.0%
W
1.00 · 10.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1819
eV/atom
Formation energy
0.1610
eV/atom
Corrected total energy
-42.3413
eV
Raw total energy
-42.3413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_129_spg44

Decomposition

Cu CuH4 W

Computed at

2023-11-06 18:46:32

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: agm006198564).

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 agm006198564
data_agm006198564
_cell_length_a     4.81435
_cell_length_b     3.72882
_cell_length_c     5.59350
_cell_angle_alpha  109.29677
_cell_angle_beta   69.38237
_cell_angle_gamma  112.68030
_cell_volume       84.48238
_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 0.09288 0.86930 0.22322 1.00000
  H2 H 0.96262 0.89240 0.88357 1.00000
  H3 H 0.28199 0.49691 0.77383 1.00000
  H4 H 0.08110 0.39798 0.23812 1.00000
  H5 H 0.67834 0.67792 0.29995 1.00000
  H6 H 0.66903 0.23525 0.29827 1.00000
  H7 H 0.75575 0.20800 0.72072 1.00000
  W1 W 0.90269 0.43050 0.01880 1.00000
  Cu1 Cu 0.37234 0.07995 0.84421 1.00000
  Cu2 Cu 0.43565 0.76919 0.16748 1.00000
Get direct link