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Li2Tm2Bi2H

Alexandria ALEX

Alex-ID: agm006403344 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2Tm2Bi2H
Alex-ID
agm006403344
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
146.82
ų
Cell a
8.3208
Å
Cell b
8.3208
Å
Cell c
8.3208
Å
α angle
149.63
°
β angle
149.63
°
γ angle
43.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Tm2Bi2H
Li
2.00 · 28.6%
Tm
2.00 · 28.6%
Bi
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.6507
eV/atom
Corrected total energy
-28.3274
eV
Raw total energy
-28.3274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Li3TmBi2 Tm5Bi3 TmH2 TmBi

Computed at

2025-04-18 02:17:10

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: agm006403344).

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 agm006403344
data_agm006403344
_cell_length_a     8.32084
_cell_length_b     8.32084
_cell_length_c     8.32084
_cell_angle_alpha  149.63483
_cell_angle_beta   149.63483
_cell_angle_gamma  43.47769
_cell_volume       146.81802
_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 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.16426 0.16426 0.00000 1.00000
  Tm2 Tm 0.83574 0.83574 0.00000 1.00000
  Bi1 Bi 0.36733 0.36733 0.00000 1.00000
  Bi2 Bi 0.63267 0.63267 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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