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Li2Mg7Sc3

Alexandria ALEX

Alex-ID: agm005605310 · Space group: P2/m (#10)

Basic Information

Formula
Li2Mg7Sc3
Alex-ID
agm005605310
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
280.48
ų
Cell a
4.9552
Å
Cell b
5.2763
Å
Cell c
10.7281
Å
α angle
90.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg7Sc3
Li
2.00 · 16.7%
Mg
7.00 · 58.3%
Sc
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2081
eV/atom
Formation energy
0.1540
eV/atom
Corrected total energy
-32.1362
eV
Raw total energy
-32.1362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
9.8402
Total magnetisation
0.3630
μB

Additional Information

Prototype ID

A2B3C7_105_spg10

Decomposition

Li3Mg5 Mg3Sc MgSc

Computed at

2023-06-13 11:07:56.690317

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: agm005605310).

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 agm005605310
data_agm005605310
_cell_length_a     4.95515
_cell_length_b     5.27629
_cell_length_c     10.72809
_cell_angle_alpha  90.22643
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.48150
_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 0.57706 0.28204 1.00000
  Li2 Li 0.50000 0.42294 0.71796 1.00000
  Mg1 Mg 0.50000 0.23780 0.45460 1.00000
  Mg2 Mg 0.50000 0.76220 0.54540 1.00000
  Mg3 Mg 0.00000 0.44887 0.17568 1.00000
  Mg4 Mg 0.00000 0.00000 0.00000 1.00000
  Mg5 Mg 0.00000 0.55113 0.82432 1.00000
  Mg6 Mg 0.50000 0.96728 0.83116 1.00000
  Mg7 Mg 0.50000 0.03272 0.16884 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.92100 0.35436 1.00000
  Sc3 Sc 0.00000 0.07900 0.64564 1.00000
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