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Li4PrMg2

Alexandria ALEX

Alex-ID: agm095982208 · Space group: Cm (#8)

Basic Information

Formula
Li4PrMg2
Alex-ID
agm095982208
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
163.49
ų
Cell a
3.2287
Å
Cell b
8.4243
Å
Cell c
6.6851
Å
α angle
98.67
°
β angle
76.50
°
γ angle
112.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4PrMg2
Li
4.00 · 57.1%
Pr
1.00 · 14.3%
Mg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
0.0376
eV/atom
Corrected total energy
-15.3650
eV
Raw total energy
-15.3650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
5.1687
Total magnetisation
0.2252
μB

Additional Information

Prototype ID

AB2C4_1602_spg12

Decomposition

PrMg PrMg3 Li

Computed at

2025-04-10 21:37:13

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: agm095982208).

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 agm095982208
data_agm095982208
_cell_length_a     3.22865
_cell_length_b     8.42433
_cell_length_c     6.68510
_cell_angle_alpha  98.67389
_cell_angle_beta   76.50417
_cell_angle_gamma  112.03517
_cell_volume       163.48952
_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 0.54023 0.51828 0.59287 1.00000
  Li2 Li 0.10415 0.71618 0.87438 1.00000
  Li3 Li 0.97344 0.31285 0.30957 1.00000
  Li4 Li 0.36270 0.64939 0.22906 1.00000
  Pr1 Pr 0.04451 0.98920 0.53935 1.00000
  Mg1 Mg 0.79033 0.00145 0.06464 1.00000
  Mg2 Mg 0.68463 0.31265 0.89013 1.00000
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