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Li2CuH7

Alexandria ALEX

Alex-ID: agm095072056 · Space group: P1 (#1)

Basic Information

Formula
Li2CuH7
Alex-ID
agm095072056
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
168.84
ų
Cell a
2.8709
Å
Cell b
6.7854
Å
Cell c
9.6250
Å
α angle
114.73
°
β angle
84.80
°
γ angle
97.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CuH7
Li
4.00 · 20.0%
Cu
2.00 · 10.0%
H
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-0.1498
eV/atom
Corrected total energy
-64.3277
eV
Raw total energy
-64.3276
eV

Electronic Structure

Indirect band gap
1.6761
eV
Direct band gap
2.1052
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_2107_spg1

Decomposition

LiH9 CuH4 LiH

Computed at

2025-05-29 07:07:18

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: agm095072056).

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 agm095072056
data_agm095072056
_cell_length_a     2.87095
_cell_length_b     6.78544
_cell_length_c     9.62504
_cell_angle_alpha  114.72534
_cell_angle_beta   84.80060
_cell_angle_gamma  97.14405
_cell_volume       168.83532
_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
  Li1 Li 0.84897 0.98196 0.28122 1.00000
  Li2 Li 0.45640 0.75763 0.68452 1.00000
  Li3 Li 0.84877 0.48193 0.78125 1.00000
  Li4 Li 0.45646 0.25768 0.18453 1.00000
  Cu1 Cu 0.91831 0.89266 0.93597 1.00000
  Cu2 Cu 0.91829 0.39268 0.43597 1.00000
  H1 H 0.38084 0.20175 0.38378 1.00000
  H2 H 0.72751 0.80006 0.44705 1.00000
  H3 H 0.26221 0.19626 0.71883 1.00000
  H4 H 0.69709 0.92227 0.48401 1.00000
  H5 H 0.38071 0.70172 0.88380 1.00000
  H6 H 0.72651 0.29992 0.94705 1.00000
  H7 H 0.26262 0.69634 0.21885 1.00000
  H8 H 0.69595 0.42210 0.98402 1.00000
  H9 H 0.91210 0.04271 0.11445 1.00000
  H10 H 0.98205 0.95871 0.79078 1.00000
  H11 H 0.91206 0.54265 0.61446 1.00000
  H12 H 0.98213 0.45877 0.29079 1.00000
  H13 H 0.31533 0.24608 0.65933 1.00000
  H14 H 0.31570 0.74611 0.15934 1.00000
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