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Er2Al2Zn

Alexandria ALEX

Alex-ID: agm002248486 · Space group: Immm (#71)

Basic Information

Formula
Er2Al2Zn
Alex-ID
agm002248486
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
109.29
ų
Cell a
4.1999
Å
Cell b
5.8279
Å
Cell c
5.8279
Å
α angle
57.17
°
β angle
68.86
°
γ angle
68.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Al2Zn
Zn
1.00 · 20.0%
Al
2.00 · 40.0%
Er
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-0.3490
eV/atom
Corrected total energy
-19.6399
eV
Raw total energy
-19.6399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0376
eV
DOS at Fermi level
4.1776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_47_spg71

Decomposition

ErAl2 ErZn

Computed at

2018-08-26 05:15:37

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: agm002248486).

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 agm002248486
data_agm002248486
_cell_length_a     4.19994
_cell_length_b     5.82791
_cell_length_c     5.82791
_cell_angle_alpha  57.17230
_cell_angle_beta   68.85565
_cell_angle_gamma  68.85565
_cell_volume       109.28752
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.26121 0.73879 1.00000
  Al2 Al 0.50000 0.73879 0.26121 1.00000
  Er1 Er 0.79575 0.70431 0.70431 1.00000
  Er2 Er 0.20425 0.29569 0.29569 1.00000
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