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Lu2Zn

Alexandria ALEX

Alex-ID: agm002246643 · Space group: I4/mcm (#140)

Basic Information

Formula
Lu2Zn
Alex-ID
agm002246643
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
149.67
ų
Cell a
5.8041
Å
Cell b
5.8041
Å
Cell c
5.8113
Å
α angle
106.73
°
β angle
106.73
°
γ angle
115.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu2Zn
Zn
2.00 · 33.3%
Lu
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
-0.1587
eV/atom
Corrected total energy
-21.5927
eV
Raw total energy
-21.5927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
6.3931
Total magnetisation
1.4061
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

LuZn Lu

Computed at

2018-06-29 16:28:58

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: agm002246643).

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 agm002246643
data_agm002246643
_cell_length_a     5.80406
_cell_length_b     5.80406
_cell_length_c     5.81135
_cell_angle_alpha  106.73174
_cell_angle_beta   106.73181
_cell_angle_gamma  115.06570
_cell_volume       149.67243
_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
  Zn1 Zn 0.25006 0.24994 0.00000 1.00000
  Zn2 Zn 0.74991 0.75009 1.00000 1.00000
  Lu1 Lu 0.67307 0.82693 0.50000 1.00000
  Lu2 Lu 0.17296 0.67300 0.84615 1.00000
  Lu3 Lu 0.32689 0.17311 0.50000 1.00000
  Lu4 Lu 0.82700 0.32704 0.15385 1.00000
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