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Li2ErZnSn2

Alexandria ALEX

Alex-ID: agm004739261 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Li2ErZnSn2
Alex-ID
agm004739261
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
265.43
ų
Cell a
4.5292
Å
Cell b
7.1437
Å
Cell c
8.2035
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ErZnSn2
Li
4.00 · 33.3%
Er
2.00 · 16.7%
Zn
2.00 · 16.7%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-0.4167
eV/atom
Corrected total energy
-40.3495
eV
Raw total energy
-40.3495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5158
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D2_288_spg26

Decomposition

ErZnSn Li2Sn

Computed at

2022-07-12 01:25:45.567064

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: agm004739261).

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 agm004739261
data_agm004739261
_cell_length_a     4.52923
_cell_length_b     7.14370
_cell_length_c     8.20352
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.42868
_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 0.01964 0.06604 1.00000
  Li2 Li 0.00000 0.33190 0.16443 1.00000
  Li3 Li 0.50000 0.51964 0.93396 1.00000
  Li4 Li 0.00000 0.83190 0.83557 1.00000
  Er1 Er 0.00000 0.00153 0.46200 1.00000
  Er2 Er 0.00000 0.50153 0.53800 1.00000
  Zn1 Zn 0.50000 0.17488 0.67676 1.00000
  Zn2 Zn 0.50000 0.67488 0.32324 1.00000
  Sn1 Sn 0.00000 0.23896 0.84542 1.00000
  Sn2 Sn 0.50000 0.27868 0.35078 1.00000
  Sn3 Sn 0.00000 0.73896 0.15458 1.00000
  Sn4 Sn 0.50000 0.77868 0.64922 1.00000
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