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Li(Mg3Sc)2

Alexandria ALEX

Alex-ID: agm005754715 · Space group: Immm (#71)

Basic Information

Formula
Li(Mg3Sc)2
Alex-ID
agm005754715
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
210.63
ų
Cell a
3.0692
Å
Cell b
8.7931
Å
Cell c
9.0884
Å
α angle
118.93
°
β angle
99.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Mg3Sc)2
Li
1.00 · 11.1%
Mg
6.00 · 66.7%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
0.0406
eV/atom
Corrected total energy
-23.7789
eV
Raw total energy
-23.7789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.7554
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

Li3Mg5 Mg3Sc MgSc

Computed at

2023-07-08 13:54:03.451057

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: agm005754715).

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 agm005754715
data_agm005754715
_cell_length_a     3.06915
_cell_length_b     8.79311
_cell_length_c     9.08845
_cell_angle_alpha  118.93073
_cell_angle_beta   99.72492
_cell_angle_gamma  89.99999
_cell_volume       210.62864
_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 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.33077 0.50388 0.66153 1.00000
  Mg2 Mg 0.66923 0.49612 0.33847 1.00000
  Mg3 Mg 0.66923 0.84235 0.33847 1.00000
  Mg4 Mg 0.50000 0.17345 1.00000 1.00000
  Mg5 Mg 0.50000 0.82655 0.00000 1.00000
  Mg6 Mg 0.33077 0.15765 0.66153 1.00000
  Sc1 Sc 0.15345 0.15344 0.30689 1.00000
  Sc2 Sc 0.84655 0.84656 0.69311 1.00000
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