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LiPrTm

Alexandria ALEX

Alex-ID: agm005686796 · Space group: C2/m (#12)

Basic Information

Formula
LiPrTm
Alex-ID
agm005686796
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.25
ų
Cell a
3.5376
Å
Cell b
3.5376
Å
Cell c
30.7647
Å
α angle
104.47
°
β angle
104.47
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPrTm
Li
2.00 · 33.3%
Pr
2.00 · 33.3%
Tm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3743
eV/atom
Formation energy
0.3733
eV/atom
Corrected total energy
-20.0987
eV
Raw total energy
-20.0987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
8.5464
Total magnetisation
1.1102
μB

Additional Information

Prototype ID

ABC_10959_spg12

Decomposition

PrTm2 Li Pr

Computed at

2023-06-17 18:57:26.593617

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: agm005686796).

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 agm005686796
data_agm005686796
_cell_length_a     3.53758
_cell_length_b     3.53758
_cell_length_c     30.76474
_cell_angle_alpha  104.47352
_cell_angle_beta   104.47352
_cell_angle_gamma  60.00552
_cell_volume       319.25407
_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 0.88639 0.88639 0.53699 1.00000
  Li2 Li 0.11361 0.11361 0.46301 1.00000
  Pr1 Pr 0.75317 0.75317 0.94354 1.00000
  Pr2 Pr 0.24683 0.24683 0.05646 1.00000
  Tm1 Tm 0.28229 0.28229 0.84889 1.00000
  Tm2 Tm 0.71771 0.71771 0.15111 1.00000
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