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LiPmFeGe2

Alexandria ALEX

Alex-ID: agm005016782 · Space group: I-4m2 (#119)

Basic Information

Formula
LiPmFeGe2
Alex-ID
agm005016782
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
89.58
ų
Cell a
4.0962
Å
Cell b
4.0962
Å
Cell c
6.0738
Å
α angle
109.71
°
β angle
109.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPmFeGe2
Li
1.00 · 20.0%
Pm
1.00 · 20.0%
Fe
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.4763
eV/atom
Corrected total energy
-26.7434
eV
Raw total energy
-26.7434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
3.3283
Total magnetisation
2.4816
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Li8Ge3 Li2Pm2Ge3 LiPmGe2 Pm(Fe2Ge)2

Computed at

2022-07-04 11:58:36.749252

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: agm005016782).

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 agm005016782
data_agm005016782
_cell_length_a     4.09617
_cell_length_b     4.09617
_cell_length_c     6.07377
_cell_angle_alpha  109.70649
_cell_angle_beta   109.70649
_cell_angle_gamma  90.00000
_cell_volume       89.57556
_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 0.25000 0.75000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.62054 0.62054 0.24108 1.00000
  Ge2 Ge 0.37946 0.37946 0.75892 1.00000
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