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LiAc(CuH3)2

Alexandria ALEX

Alex-ID: agm007463729 · Space group: C2/c (#15)

Basic Information

Formula
LiAc(CuH3)2
Alex-ID
agm007463729
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
217.46
ų
Cell a
6.7514
Å
Cell b
6.7514
Å
Cell c
4.9466
Å
α angle
83.09
°
β angle
83.09
°
γ angle
100.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc(CuH3)2
Li
2.00 · 10.0%
Ac
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-0.3405
eV/atom
Corrected total energy
-74.3705
eV
Raw total energy
-74.3705
eV

Electronic Structure

Indirect band gap
1.3499
eV
Direct band gap
1.6381
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

LiH AcH3 AcCu4H7

Computed at

2024-02-08 09:37:06

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: agm007463729).

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 agm007463729
data_agm007463729
_cell_length_a     6.75137
_cell_length_b     6.75137
_cell_length_c     4.94659
_cell_angle_alpha  83.09230
_cell_angle_beta   83.09230
_cell_angle_gamma  100.85254
_cell_volume       217.45599
_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 0.54551 0.45449 0.75000 1.00000
  Li2 Li 0.45449 0.54551 0.25000 1.00000
  Ac1 Ac 0.18998 0.81002 0.75000 1.00000
  Ac2 Ac 0.81002 0.18998 0.25000 1.00000
  Cu1 Cu 0.84731 0.68857 0.31550 1.00000
  Cu2 Cu 0.31143 0.15269 0.18450 1.00000
  Cu3 Cu 0.15269 0.31143 0.68450 1.00000
  Cu4 Cu 0.68857 0.84731 0.81550 1.00000
  H1 H 0.60418 0.05540 0.73573 1.00000
  H2 H 0.94460 0.39582 0.76427 1.00000
  H3 H 0.39582 0.94460 0.26427 1.00000
  H4 H 0.05540 0.60418 0.23573 1.00000
  H5 H 0.86192 0.85605 0.53414 1.00000
  H6 H 0.14395 0.13808 0.96586 1.00000
  H7 H 0.13808 0.14395 0.46586 1.00000
  H8 H 0.85605 0.86192 0.03414 1.00000
  H9 H 0.48313 0.67740 0.90505 1.00000
  H10 H 0.32260 0.51687 0.59495 1.00000
  H11 H 0.51687 0.32260 0.09495 1.00000
  H12 H 0.67740 0.48313 0.40505 1.00000
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