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Li(TmH)3

Alexandria ALEX

Alex-ID: agm005403850 · Space group: Pm-3n (#223)

Basic Information

Formula
Li(TmH)3
Alex-ID
agm005403850
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
238.06
ų
Cell a
6.1977
Å
Cell b
6.1977
Å
Cell c
6.1977
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(TmH)3
H
6.00 · 42.9%
Tm
6.00 · 42.9%
Li
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2501
eV/atom
Formation energy
-0.2568
eV/atom
Corrected total energy
-53.6904
eV
Raw total energy
-53.6904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1055
Total magnetisation
3.4842
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

TmH2 Li Tm

Computed at

2022-10-04 05:20:09

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: agm005403850).

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 agm005403850
data_agm005403850
_cell_length_a     6.19769
_cell_length_b     6.19769
_cell_length_c     6.19769
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.06194
_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
  H1 H 0.25000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.25000 1.00000
  H3 H 0.50000 0.75000 0.00000 1.00000
  H4 H 0.75000 0.00000 0.50000 1.00000
  H5 H 0.00000 0.50000 0.75000 1.00000
  H6 H 0.50000 0.25000 0.00000 1.00000
  Tm1 Tm 0.00000 0.25000 0.50000 1.00000
  Tm2 Tm 0.00000 0.75000 0.50000 1.00000
  Tm3 Tm 0.50000 0.00000 0.75000 1.00000
  Tm4 Tm 0.75000 0.50000 0.00000 1.00000
  Tm5 Tm 0.50000 0.00000 0.25000 1.00000
  Tm6 Tm 0.25000 0.50000 0.00000 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
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