Navigation

HEAS Data Platform · Materials Science Database

LiPrMgGe2

Alexandria ALEX

Alex-ID: agm005016700 · Space group: I-4m2 (#119)

Basic Information

Formula
LiPrMgGe2
Alex-ID
agm005016700
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
106.06
ų
Cell a
4.2786
Å
Cell b
4.2786
Å
Cell c
6.5359
Å
α angle
109.11
°
β angle
109.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPrMgGe2
Li
1.00 · 20.0%
Pr
1.00 · 20.0%
Mg
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.5493
eV/atom
Corrected total energy
-20.2736
eV
Raw total energy
-20.2736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2672
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

LiPr(MgGe)2 LiPrGe2

Computed at

2022-07-04 12:13:36.835248

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: agm005016700).

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 agm005016700
data_agm005016700
_cell_length_a     4.27862
_cell_length_b     4.27862
_cell_length_c     6.53589
_cell_angle_alpha  109.10602
_cell_angle_beta   109.10602
_cell_angle_gamma  90.00000
_cell_volume       106.05889
_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 0.75000 0.25000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.60842 0.60842 0.21684 1.00000
  Ge2 Ge 0.39158 0.39158 0.78316 1.00000
Get direct link