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LiPm4Tl

Alexandria ALEX

Alex-ID: agm003756136 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiPm4Tl
Alex-ID
agm003756136
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
408.85
ų
Cell a
5.4825
Å
Cell b
6.7055
Å
Cell c
11.4541
Å
α angle
90.00
°
β angle
103.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm4Tl
Li
2.00 · 16.7%
Pm
8.00 · 66.7%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2963
eV/atom
Formation energy
0.1425
eV/atom
Corrected total energy
-44.8549
eV
Raw total energy
-44.8549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
14.6847
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC4_1137_spg36

Decomposition

LiPmTl Pm

Computed at

2022-04-18 16:02:37.274003

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: agm003756136).

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 agm003756136
data_agm003756136
_cell_length_a     5.48248
_cell_length_b     6.70551
_cell_length_c     11.45413
_cell_angle_alpha  90.00000
_cell_angle_beta   103.84660
_cell_angle_gamma  90.00000
_cell_volume       408.84948
_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 0.57132 0.88773 0.14264 1.00000
  Li2 Li 0.42868 0.38773 0.85736 1.00000
  Pm1 Pm 0.86395 0.27267 0.72790 1.00000
  Pm2 Pm 0.13605 0.77267 0.27210 1.00000
  Pm3 Pm 0.43011 0.88587 0.86022 1.00000
  Pm4 Pm 0.56989 0.38587 0.13978 1.00000
  Pm5 Pm 0.71686 0.54228 0.43372 1.00000
  Pm6 Pm 0.28314 0.04228 0.56628 1.00000
  Pm7 Pm 0.70282 0.05825 0.40564 1.00000
  Pm8 Pm 0.29718 0.55825 0.59436 1.00000
  Tl1 Tl 0.85090 0.78659 0.70180 1.00000
  Tl2 Tl 0.14910 0.28659 0.29820 1.00000
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