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Li2MgSc

Alexandria ALEX

Alex-ID: agm005802428 · Space group: P2_1/m (#11)

Basic Information

Formula
Li2MgSc
Alex-ID
agm005802428
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
175.18
ų
Cell a
4.7385
Å
Cell b
3.0948
Å
Cell c
11.9903
Å
α angle
94.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MgSc
Li
4.00 · 50.0%
Mg
2.00 · 25.0%
Sc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
0.0201
eV/atom
Corrected total energy
-23.3469
eV
Raw total energy
-23.3469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_349_spg59

Decomposition

Li3Mg2 Li3Mg Sc

Computed at

2023-07-12 05:05:01.232228

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: agm005802428).

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 agm005802428
data_agm005802428
_cell_length_a     4.73852
_cell_length_b     3.09484
_cell_length_c     11.99026
_cell_angle_alpha  94.93618
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.18441
_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 0.75000 0.14082 0.43909 1.00000
  Li2 Li 0.25000 0.85918 0.56091 1.00000
  Li3 Li 0.75000 0.54752 0.67424 1.00000
  Li4 Li 0.25000 0.45248 0.32576 1.00000
  Mg1 Mg 0.75000 0.82023 0.19799 1.00000
  Mg2 Mg 0.25000 0.17977 0.80201 1.00000
  Sc1 Sc 0.75000 0.72905 0.93331 1.00000
  Sc2 Sc 0.25000 0.27095 0.06669 1.00000
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