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LiMg6Cr

Alexandria ALEX

Alex-ID: agm005223932 · Space group: Amm2 (#38)

Basic Information

Formula
LiMg6Cr
Alex-ID
agm005223932
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
170.28
ų
Cell a
6.2156
Å
Cell b
6.2156
Å
Cell c
5.0502
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg6Cr
Li
1.00 · 12.5%
Mg
6.00 · 75.0%
Cr
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1545
eV/atom
Formation energy
0.1282
eV/atom
Corrected total energy
-20.0792
eV
Raw total energy
-20.0792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
3.6301
Total magnetisation
4.2774
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

LiMg7 LiMg2 Cr

Computed at

2023-05-07 04:54:23.162746

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: agm005223932).

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 agm005223932
data_agm005223932
_cell_length_a     6.21558
_cell_length_b     6.21558
_cell_length_c     5.05017
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.21920
_cell_volume       170.28005
_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 0.16618 0.83382 0.00000 1.00000
  Mg1 Mg 0.65067 0.83298 0.00000 1.00000
  Mg2 Mg 0.16702 0.34933 0.00000 1.00000
  Mg3 Mg 0.66255 0.33745 0.00000 1.00000
  Mg4 Mg 0.84440 0.66686 0.50000 1.00000
  Mg5 Mg 0.33314 0.15560 0.50000 1.00000
  Mg6 Mg 0.83685 0.16315 0.50000 1.00000
  Cr1 Cr 0.33920 0.66080 0.50000 1.00000
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