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LiPmGe2Os

Alexandria ALEX

Alex-ID: agm005016744 · Space group: I-4m2 (#119)

Basic Information

Formula
LiPmGe2Os
Alex-ID
agm005016744
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
92.67
ų
Cell a
4.2099
Å
Cell b
4.2099
Å
Cell c
6.0168
Å
α angle
110.48
°
β angle
110.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPmGe2Os
Li
1.00 · 20.0%
Pm
1.00 · 20.0%
Ge
2.00 · 40.0%
Os
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1057
eV/atom
Formation energy
-0.4260
eV/atom
Corrected total energy
-29.2591
eV
Raw total energy
-29.2591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
2.9891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

LiPmGe2 Os

Computed at

2022-07-04 12:02:05.521598

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: agm005016744).

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 agm005016744
data_agm005016744
_cell_length_a     4.20994
_cell_length_b     4.20994
_cell_length_c     6.01680
_cell_angle_alpha  110.47807
_cell_angle_beta   110.47807
_cell_angle_gamma  90.00000
_cell_volume       92.67288
_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
  Ge1 Ge 0.62653 0.62653 0.25305 1.00000
  Ge2 Ge 0.37347 0.37347 0.74695 1.00000
  Os1 Os 0.75000 0.25000 0.50000 1.00000
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