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LiPm2Mg3

Alexandria ALEX

Alex-ID: agm031815696 · Space group: R-3m (#166)

Basic Information

Formula
LiPm2Mg3
Alex-ID
agm031815696
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.77
ų
Cell a
5.9817
Å
Cell b
5.9817
Å
Cell c
5.9817
Å
α angle
61.90
°
β angle
61.90
°
γ angle
61.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm2Mg3
Li
1.00 · 16.7%
Pm
2.00 · 33.3%
Mg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.0562
eV/atom
Corrected total energy
-16.5359
eV
Raw total energy
-16.5359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

PmMg Li3Mg PmMg3

Computed at

2025-04-13 16:28:59

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: agm031815696).

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 agm031815696
data_agm031815696
_cell_length_a     5.98168
_cell_length_b     5.98168
_cell_length_c     5.98168
_cell_angle_alpha  61.89800
_cell_angle_beta   61.89800
_cell_angle_gamma  61.89800
_cell_volume       157.76971
_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 0.00000 0.00000 1.00000
  Pm1 Pm 0.37799 0.37799 0.37799 1.00000
  Pm2 Pm 0.62201 0.62201 0.62201 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
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