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LiPm4Tc

Alexandria ALEX

Alex-ID: agm005808516 · Space group: C2/c (#15)

Basic Information

Formula
LiPm4Tc
Alex-ID
agm005808516
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
352.88
ų
Cell a
6.3899
Å
Cell b
7.8747
Å
Cell c
7.8747
Å
α angle
110.23
°
β angle
100.38
°
γ angle
100.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm4Tc
Li
2.00 · 16.7%
Pm
8.00 · 66.7%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
0.0246
eV/atom
Corrected total energy
-62.2694
eV
Raw total energy
-62.2694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0523
eV
DOS at Fermi level
11.4642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

PmTc2 Li Pm

Computed at

2023-07-29 04:21:22.363821

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: agm005808516).

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 agm005808516
data_agm005808516
_cell_length_a     6.38991
_cell_length_b     7.87474
_cell_length_c     7.87474
_cell_angle_alpha  110.22676
_cell_angle_beta   100.38072
_cell_angle_gamma  100.38085
_cell_volume       352.87888
_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 0.62344 0.37656 1.00000
  Li2 Li 0.25000 0.37656 0.62344 1.00000
  Pm1 Pm 0.88643 0.63847 0.80246 1.00000
  Pm2 Pm 0.05076 0.93152 0.27484 1.00000
  Pm3 Pm 0.61356 0.19754 0.36153 1.00000
  Pm4 Pm 0.44924 0.72516 0.06848 1.00000
  Pm5 Pm 0.55076 0.27484 0.93152 1.00000
  Pm6 Pm 0.38644 0.80246 0.63847 1.00000
  Pm7 Pm 0.94924 0.06848 0.72516 1.00000
  Pm8 Pm 0.11357 0.36153 0.19754 1.00000
  Tc1 Tc 0.25000 1.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.00000 1.00000 1.00000
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