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Li2CrCuH6

Alexandria ALEX

Alex-ID: agm007616360 · Space group: C2/m (#12)

Basic Information

Formula
Li2CrCuH6
Alex-ID
agm007616360
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
79.05
ų
Cell a
4.8127
Å
Cell b
4.8127
Å
Cell c
4.7337
Å
α angle
61.17
°
β angle
61.17
°
γ angle
60.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CrCuH6
Li
2.00 · 20.0%
Cr
1.00 · 10.0%
Cu
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0827
eV/atom
Formation energy
-0.1425
eV/atom
Corrected total energy
-38.4743
eV
Raw total energy
-38.4743
eV

Electronic Structure

Indirect band gap
0.1074
eV
Direct band gap
0.5316
eV
DOS at Fermi level
0.1623
Total magnetisation
3.0110
μB

Additional Information

Prototype ID

ABC2D6_2177_spg8

Decomposition

Li2CrH7 CrH LiH Cu

Computed at

2024-02-08 04:56:04

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: agm007616360).

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 agm007616360
data_agm007616360
_cell_length_a     4.81267
_cell_length_b     4.81267
_cell_length_c     4.73370
_cell_angle_alpha  61.17483
_cell_angle_beta   61.17483
_cell_angle_gamma  60.27942
_cell_volume       79.04697
_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 0.75081 0.75081 0.26861 1.00000
  Li2 Li 0.24919 0.24919 0.73139 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  H1 H 0.31375 0.81039 0.68972 1.00000
  H2 H 0.68625 0.18961 0.31028 1.00000
  H3 H 0.81039 0.31375 0.68972 1.00000
  H4 H 0.74359 0.74359 0.86248 1.00000
  H5 H 0.25641 0.25641 0.13752 1.00000
  H6 H 0.18961 0.68625 0.31028 1.00000
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