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LiEr7Zn4

Alexandria ALEX

Alex-ID: agm003667167 · Space group: C2/m (#12)

Basic Information

Formula
LiEr7Zn4
Alex-ID
agm003667167
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.20
ų
Cell a
5.3698
Å
Cell b
8.5989
Å
Cell c
7.4078
Å
α angle
70.43
°
β angle
68.75
°
γ angle
71.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEr7Zn4
Li
1.00 · 8.3%
Er
7.00 · 58.3%
Zn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1993
eV/atom
Formation energy
-0.0351
eV/atom
Corrected total energy
-39.3885
eV
Raw total energy
-39.3885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
10.5484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Er2Zn ErZn Li

Computed at

2022-04-20 11:33:49.216518

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: agm003667167).

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 agm003667167
data_agm003667167
_cell_length_a     5.36979
_cell_length_b     8.59889
_cell_length_c     7.40777
_cell_angle_alpha  70.42957
_cell_angle_beta   68.74971
_cell_angle_gamma  71.80589
_cell_volume       293.19679
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.80839 0.87745 0.50577 1.00000
  Er2 Er 0.19161 0.12255 0.49423 1.00000
  Er3 Er 0.07823 0.58157 0.26197 1.00000
  Er4 Er 0.92177 0.41843 0.73803 1.00000
  Er5 Er 0.26743 0.69032 0.77483 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Er7 Er 0.73257 0.30968 0.22517 1.00000
  Zn1 Zn 0.53403 0.29368 0.63826 1.00000
  Zn2 Zn 0.46597 0.70632 0.36174 1.00000
  Zn3 Zn 0.67829 0.65963 0.98378 1.00000
  Zn4 Zn 0.32171 0.34037 0.01622 1.00000
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