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LiTmAlZn6

Alexandria ALEX

Alex-ID: agm005073775 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LiTmAlZn6
Alex-ID
agm005073775
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
335.31
ų
Cell a
6.8508
Å
Cell b
8.9287
Å
Cell c
7.8558
Å
α angle
124.63
°
β angle
115.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTmAlZn6
Li
2.00 · 11.1%
Tm
2.00 · 11.1%
Al
2.00 · 11.1%
Zn
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2600
eV/atom
Formation energy
0.0024
eV/atom
Corrected total energy
-35.5580
eV
Raw total energy
-35.5580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
6.6402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_128_spg74

Decomposition

Li(TmZn8)2 LiZn3 Tm(AlZn)2 Tm3Al3Zn8

Computed at

2022-08-07 20:42:46.704588

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: agm005073775).

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 agm005073775
data_agm005073775
_cell_length_a     6.85078
_cell_length_b     8.92869
_cell_length_c     7.85581
_cell_angle_alpha  124.63079
_cell_angle_beta   115.85104
_cell_angle_gamma  90.00000
_cell_volume       335.31323
_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 0.69903 0.44903 0.39807 1.00000
  Tm2 Tm 0.30097 0.55097 0.60193 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.57969 0.82969 0.15938 1.00000
  Zn2 Zn 0.98401 0.23401 0.96802 1.00000
  Zn3 Zn 0.94515 0.15130 0.25982 1.00000
  Zn4 Zn 0.31468 0.60852 0.25982 1.00000
  Zn5 Zn 0.31468 0.15130 0.25982 1.00000
  Zn6 Zn 0.94515 0.60852 0.25982 1.00000
  Zn7 Zn 0.42031 0.17031 0.84062 1.00000
  Zn8 Zn 0.01599 0.76599 0.03198 1.00000
  Zn9 Zn 0.05485 0.84870 0.74018 1.00000
  Zn10 Zn 0.68532 0.39148 0.74018 1.00000
  Zn11 Zn 0.68532 0.84870 0.74018 1.00000
  Zn12 Zn 0.05485 0.39148 0.74018 1.00000
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