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Er3Al4Zn

Alexandria ALEX

Alex-ID: agm006090643 · Space group: Pmmn (#59)

Basic Information

Formula
Er3Al4Zn
Alex-ID
agm006090643
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
348.17
ų
Cell a
5.8158
Å
Cell b
5.6429
Å
Cell c
10.6091
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Al4Zn
Zn
2.00 · 12.5%
Al
8.00 · 50.0%
Er
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
-0.3500
eV/atom
Corrected total energy
-65.4977
eV
Raw total energy
-65.4977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
8.5928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_112_spg59

Decomposition

ErAl2 ErZn

Computed at

2023-09-14 05:21:47.667991

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: agm006090643).

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 agm006090643
data_agm006090643
_cell_length_a     5.81579
_cell_length_b     5.64286
_cell_length_c     10.60912
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.16649
_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 0.66663 0.50000 0.00000 1.00000
  Zn2 Zn 0.33337 0.00000 0.50000 1.00000
  Al1 Al 0.33619 0.50000 0.83742 1.00000
  Al2 Al 0.33619 0.50000 0.16258 1.00000
  Al3 Al 0.05578 0.24350 0.00000 1.00000
  Al4 Al 0.05578 0.75650 0.00000 1.00000
  Al5 Al 0.94422 0.74350 0.50000 1.00000
  Al6 Al 0.94422 0.25650 0.50000 1.00000
  Al7 Al 0.66381 0.00000 0.33742 1.00000
  Al8 Al 0.66381 0.00000 0.66258 1.00000
  Er1 Er 0.57599 0.00000 0.00000 1.00000
  Er2 Er 0.42401 0.50000 0.50000 1.00000
  Er3 Er 0.83186 0.50000 0.75293 1.00000
  Er4 Er 0.83186 0.50000 0.24707 1.00000
  Er5 Er 0.16814 0.00000 0.74707 1.00000
  Er6 Er 0.16814 0.00000 0.25293 1.00000
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