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LiPmTm

Alexandria ALEX

Alex-ID: agm005686838 · Space group: R-3m (#166)

Basic Information

Formula
LiPmTm
Alex-ID
agm005686838
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
176.36
ų
Cell a
3.5148
Å
Cell b
3.5148
Å
Cell c
16.6202
Å
α angle
96.17
°
β angle
96.17
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPmTm
Li
2.00 · 33.3%
Pm
2.00 · 33.3%
Tm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1000
eV/atom
Formation energy
0.0959
eV/atom
Corrected total energy
-21.6964
eV
Raw total energy
-21.6964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0335
eV
DOS at Fermi level
6.3145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2291_spg2

Decomposition

PmTm2 Li Pm

Computed at

2023-06-17 19:49:45.222416

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: agm005686838).

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 agm005686838
data_agm005686838
_cell_length_a     3.51476
_cell_length_b     3.51476
_cell_length_c     16.62020
_cell_angle_alpha  96.17045
_cell_angle_beta   96.17045
_cell_angle_gamma  59.95973
_cell_volume       176.36488
_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 0.85548 0.85548 0.56974 1.00000
  Li2 Li 0.14452 0.14452 0.43026 1.00000
  Pm1 Pm 0.63322 0.63322 0.90418 1.00000
  Pm2 Pm 0.36678 0.36678 0.09582 1.00000
  Tm1 Tm 0.24163 0.24163 0.73192 1.00000
  Tm2 Tm 0.75837 0.75837 0.26808 1.00000
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