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LiMgReH6

Alexandria ALEX

Alex-ID: agm007118795 · Space group: Cm (#8)

Basic Information

Formula
LiMgReH6
Alex-ID
agm007118795
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
71.35
ų
Cell a
5.2023
Å
Cell b
5.2023
Å
Cell c
4.7590
Å
α angle
76.58
°
β angle
76.58
°
γ angle
34.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMgReH6
Li
1.00 · 11.1%
Mg
1.00 · 11.1%
Re
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1466
eV/atom
Formation energy
-0.1754
eV/atom
Corrected total energy
-36.9735
eV
Raw total energy
-36.9735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
0.8467
Total magnetisation
-0.0565
μB

Additional Information

Prototype ID

ABCD6_79_spg1

Decomposition

Mg2ReH7 Li3ReH8 Mg3ReH7 Re

Computed at

2024-03-26 05:39:37.629670

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: agm007118795).

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 agm007118795
data_agm007118795
_cell_length_a     5.20231
_cell_length_b     5.20231
_cell_length_c     4.75896
_cell_angle_alpha  76.57762
_cell_angle_beta   76.57762
_cell_angle_gamma  34.82959
_cell_volume       71.35052
_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 0.72631 0.72631 0.46151 1.00000
  Mg1 Mg 0.05581 0.05581 0.98296 1.00000
  Re1 Re 0.43658 0.43658 0.53199 1.00000
  H1 H 0.56948 0.56948 0.73601 1.00000
  H2 H 0.92232 0.92232 0.34739 1.00000
  H3 H 0.32257 0.32257 0.30833 1.00000
  H4 H 0.59493 0.59493 0.24754 1.00000
  H5 H 0.27226 0.27226 0.79535 1.00000
  H6 H 0.90275 0.90275 0.75753 1.00000
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