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Li(Mg2Sc)2

Alexandria ALEX

Alex-ID: agm005963550 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Li(Mg2Sc)2
Alex-ID
agm005963550
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
158.84
ų
Cell a
3.1849
Å
Cell b
3.1573
Å
Cell c
15.8761
Å
α angle
90.00
°
β angle
95.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Mg2Sc)2
Li
1.00 · 14.3%
Mg
4.00 · 57.1%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0952
eV/atom
Formation energy
0.0423
eV/atom
Corrected total energy
-20.6594
eV
Raw total energy
-20.6594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
6.4966
Total magnetisation
0.8839
μB

Additional Information

Prototype ID

AB2C4_916_spg65

Decomposition

Li3Mg5 Mg3Sc MgSc

Computed at

2023-10-13 18:25:06

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: agm005963550).

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 agm005963550
data_agm005963550
_cell_length_a     3.18485
_cell_length_b     3.15729
_cell_length_c     15.87610
_cell_angle_alpha  90.00000
_cell_angle_beta   95.75664
_cell_angle_gamma  90.00000
_cell_volume       158.83703
_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 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.93736 0.50000 0.87471 1.00000
  Mg2 Mg 0.63378 0.00000 0.26757 1.00000
  Mg3 Mg 0.06264 0.50000 0.12529 1.00000
  Mg4 Mg 0.36622 1.00000 0.73243 1.00000
  Sc1 Sc 0.79289 0.50000 0.58578 1.00000
  Sc2 Sc 0.20711 0.50000 0.41422 1.00000
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