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LiTmBeZn6

Alexandria ALEX

Alex-ID: agm005073771 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LiTmBeZn6
Alex-ID
agm005073771
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
301.71
ų
Cell a
6.5564
Å
Cell b
8.3372
Å
Cell c
7.6544
Å
α angle
123.00
°
β angle
115.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTmBeZn6
Li
2.00 · 11.1%
Tm
2.00 · 11.1%
Be
2.00 · 11.1%
Zn
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2439
eV/atom
Formation energy
0.0018
eV/atom
Corrected total energy
-35.5296
eV
Raw total energy
-35.5296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0500
eV
DOS at Fermi level
7.6844
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD6_128_spg74

Decomposition

Li(TmZn8)2 Li3Zn4 TmZn3 TmBe13

Computed at

2022-08-07 20:38:31.474214

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: agm005073771).

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 agm005073771
data_agm005073771
_cell_length_a     6.55644
_cell_length_b     8.33715
_cell_length_c     7.65439
_cell_angle_alpha  122.99728
_cell_angle_beta   115.35845
_cell_angle_gamma  90.00000
_cell_volume       301.71247
_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 0.00000 0.50000 1.00000
  Tm1 Tm 0.70327 0.45327 0.40654 1.00000
  Tm2 Tm 0.29673 0.54673 0.59346 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.56293 0.81293 0.12586 1.00000
  Zn2 Zn 0.99072 0.24072 0.98143 1.00000
  Zn3 Zn 0.92043 0.13142 0.24223 1.00000
  Zn4 Zn 0.32180 0.61080 0.24223 1.00000
  Zn5 Zn 0.32180 0.13142 0.24223 1.00000
  Zn6 Zn 0.92043 0.61080 0.24223 1.00000
  Zn7 Zn 0.43707 0.18707 0.87414 1.00000
  Zn8 Zn 0.00928 0.75928 0.01857 1.00000
  Zn9 Zn 0.07957 0.86858 0.75777 1.00000
  Zn10 Zn 0.67820 0.38920 0.75777 1.00000
  Zn11 Zn 0.67820 0.86858 0.75777 1.00000
  Zn12 Zn 0.07957 0.38920 0.75777 1.00000
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