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LiHoTm

Alexandria ALEX

Alex-ID: agm005659276 · Space group: P-3m1 (#164)

Basic Information

Formula
LiHoTm
Alex-ID
agm005659276
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
165.25
ų
Cell a
3.4548
Å
Cell b
3.4582
Å
Cell c
19.7302
Å
α angle
120.71
°
β angle
120.65
°
γ angle
60.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHoTm
Li
2.00 · 33.3%
Ho
2.00 · 33.3%
Tm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
0.0733
eV/atom
Corrected total energy
-21.4879
eV
Raw total energy
-21.4879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0477
eV
DOS at Fermi level
6.2576
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_2426_spg160

Decomposition

HoTm2 Ho7Tm2 Li

Computed at

2023-06-19 12:45:59.390484

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: agm005659276).

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 agm005659276
data_agm005659276
_cell_length_a     3.45483
_cell_length_b     3.45821
_cell_length_c     19.73023
_cell_angle_alpha  120.70962
_cell_angle_beta   120.64972
_cell_angle_gamma  60.24792
_cell_volume       165.25202
_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 0.97275 0.97192 0.56887 1.00000
  Li2 Li 0.02725 0.02808 0.43113 1.00000
  Ho1 Ho 0.65265 0.65022 0.90886 1.00000
  Ho2 Ho 0.34735 0.34978 0.09114 1.00000
  Tm1 Tm 0.97094 0.96766 0.73346 1.00000
  Tm2 Tm 0.02906 0.03234 0.26654 1.00000
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