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LiPmTcGe2

Alexandria ALEX

Alex-ID: agm005016764 · Space group: I-4m2 (#119)

Basic Information

Formula
LiPmTcGe2
Alex-ID
agm005016764
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
93.69
ų
Cell a
4.1333
Å
Cell b
4.1333
Å
Cell c
6.2140
Å
α angle
109.43
°
β angle
109.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPmTcGe2
Li
1.00 · 20.0%
Pm
1.00 · 20.0%
Tc
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1429
eV/atom
Formation energy
-0.4146
eV/atom
Corrected total energy
-28.3381
eV
Raw total energy
-28.3381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
4.7975
Total magnetisation
0.7102
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Li8Ge3 Li2Pm2Ge3 LiPmGe2 Pm(Tc2Ge)2

Computed at

2022-07-04 12:12:16.685860

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: agm005016764).

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 agm005016764
data_agm005016764
_cell_length_a     4.13333
_cell_length_b     4.13333
_cell_length_c     6.21401
_cell_angle_alpha  109.42553
_cell_angle_beta   109.42553
_cell_angle_gamma  90.00000
_cell_volume       93.68708
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.62153 0.62153 0.24306 1.00000
  Ge2 Ge 0.37847 0.37847 0.75694 1.00000
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