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LiTm2Zn3

Alexandria ALEX

Alex-ID: agm003433752 · Space group: Fmmm (#69)

Basic Information

Formula
LiTm2Zn3
Alex-ID
agm003433752
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
239.26
ų
Cell a
5.6367
Å
Cell b
5.6367
Å
Cell c
8.5484
Å
α angle
103.64
°
β angle
103.64
°
γ angle
106.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTm2Zn3
Li
2.00 · 16.7%
Tm
4.00 · 33.3%
Zn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-0.2334
eV/atom
Corrected total energy
-32.1832
eV
Raw total energy
-32.1832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0388
eV
DOS at Fermi level
10.2574
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

TmZn TmZn2 Li

Computed at

2022-02-13 12:58:55.687214

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: agm003433752).

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 agm003433752
data_agm003433752
_cell_length_a     5.63670
_cell_length_b     5.63670
_cell_length_c     8.54845
_cell_angle_alpha  103.63956
_cell_angle_beta   103.63956
_cell_angle_gamma  106.54370
_cell_volume       239.26453
_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 0.66675 0.66675 0.33349 1.00000
  Li2 Li 0.33325 0.33325 0.66651 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75168 0.75168 0.00000 1.00000
  Tm3 Tm 0.75000 0.25000 0.50000 1.00000
  Tm4 Tm 0.24832 0.24832 1.00000 1.00000
  Zn1 Zn 0.33341 0.83350 0.16692 1.00000
  Zn2 Zn 0.16650 0.66659 0.83308 1.00000
  Zn3 Zn 0.66659 0.16650 0.83308 1.00000
  Zn4 Zn 0.83350 0.33341 0.16692 1.00000
  Zn5 Zn 0.16692 0.16692 0.33385 1.00000
  Zn6 Zn 0.83308 0.83308 0.66615 1.00000
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