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LiSmMg14

Alexandria ALEX

Alex-ID: agm005774511 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LiSmMg14
Alex-ID
agm005774511
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
376.90
ų
Cell a
6.8566
Å
Cell b
6.8566
Å
Cell c
8.0169
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSmMg14
Li
1.00 · 6.3%
Sm
1.00 · 6.3%
Mg
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-0.0147
eV/atom
Corrected total energy
-29.1971
eV
Raw total energy
-29.1971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
5.6268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Sm5Mg41 LiMg7 SmMg3

Computed at

2023-07-18 22:14:02.571699

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: agm005774511).

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 agm005774511
data_agm005774511
_cell_length_a     6.85661
_cell_length_b     6.85661
_cell_length_c     8.01693
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.01416
_cell_volume       376.90042
_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 0.37498 0.37498 0.50000 1.00000
  Sm1 Sm 0.87500 0.87500 0.50000 1.00000
  Mg1 Mg 0.87500 0.87500 0.00000 1.00000
  Mg2 Mg 0.37499 0.37499 0.00000 1.00000
  Mg3 Mg 0.87500 0.37500 0.50000 1.00000
  Mg4 Mg 0.87500 0.37500 0.00000 1.00000
  Mg5 Mg 0.37500 0.87500 0.50000 1.00000
  Mg6 Mg 0.37500 0.87500 0.00000 1.00000
  Mg7 Mg 0.61878 0.13123 0.24639 1.00000
  Mg8 Mg 0.61878 0.13123 0.75361 1.00000
  Mg9 Mg 0.13123 0.61878 0.24639 1.00000
  Mg10 Mg 0.13123 0.61878 0.75361 1.00000
  Mg11 Mg 0.61877 0.61877 0.24643 1.00000
  Mg12 Mg 0.61877 0.61877 0.75357 1.00000
  Mg13 Mg 0.13124 0.13124 0.24645 1.00000
  Mg14 Mg 0.13124 0.13124 0.75355 1.00000
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