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ErAlZn2

Alexandria ALEX

Alex-ID: agm005680841 · Space group: Cmcm (#63)

Basic Information

Formula
ErAlZn2
Alex-ID
agm005680841
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
296.20
ų
Cell a
4.4268
Å
Cell b
6.4825
Å
Cell c
10.3218
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAlZn2
Er
4.00 · 25.0%
Al
4.00 · 25.0%
Zn
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3901
eV/atom
Corrected total energy
-49.7005
eV
Raw total energy
-49.7005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
4.5325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3002_spg38

Decomposition

ErAlZn2

Computed at

2023-07-11 19:37:44.705212

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: agm005680841).

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 agm005680841
data_agm005680841
_cell_length_a     4.42676
_cell_length_b     6.48252
_cell_length_c     10.32182
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.20120
_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
  Er1 Er 0.75000 0.24995 0.34487 1.00000
  Er2 Er 0.25000 0.75005 0.65513 1.00000
  Er3 Er 0.75000 0.74995 0.15513 1.00000
  Er4 Er 0.25000 0.25005 0.84487 1.00000
  Al1 Al 0.75000 0.25028 0.05162 1.00000
  Al2 Al 0.25000 0.74972 0.94838 1.00000
  Al3 Al 0.75000 0.75028 0.44838 1.00000
  Al4 Al 0.25000 0.24972 0.55162 1.00000
  Zn1 Zn 0.25000 0.94569 0.36891 1.00000
  Zn2 Zn 0.75000 0.05431 0.63109 1.00000
  Zn3 Zn 0.25000 0.44569 0.13109 1.00000
  Zn4 Zn 0.75000 0.55431 0.86891 1.00000
  Zn5 Zn 0.25000 0.05420 0.13070 1.00000
  Zn6 Zn 0.75000 0.94580 0.86930 1.00000
  Zn7 Zn 0.25000 0.55420 0.36930 1.00000
  Zn8 Zn 0.75000 0.44580 0.63070 1.00000
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