Navigation

HEAS Data Platform · Materials Science Database

Er3Al8Zn3

Alexandria ALEX

Alex-ID: agm005684077 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Er3Al8Zn3
Alex-ID
agm005684077
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
262.54
ų
Cell a
4.2659
Å
Cell b
8.2071
Å
Cell c
8.2071
Å
α angle
75.31
°
β angle
74.94
°
γ angle
74.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Al8Zn3
Er
3.00 · 21.4%
Al
8.00 · 57.1%
Zn
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.3376
eV/atom
Corrected total energy
-52.2145
eV
Raw total energy
-52.2145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Er3Al8Zn3

Computed at

2023-06-29 09:26:23.769062

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: agm005684077).

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 agm005684077
data_agm005684077
_cell_length_a     4.26594
_cell_length_b     8.20711
_cell_length_c     8.20711
_cell_angle_alpha  75.30922
_cell_angle_beta   74.93628
_cell_angle_gamma  74.93629
_cell_volume       262.54316
_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 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.81195 0.18805 0.18805 1.00000
  Er3 Er 0.18805 0.81195 0.81195 1.00000
  Al1 Al 0.63433 0.08500 0.64634 1.00000
  Al2 Al 0.36567 0.91500 0.35366 1.00000
  Al3 Al 0.63433 0.64634 0.08500 1.00000
  Al4 Al 0.36567 0.35366 0.91500 1.00000
  Al5 Al 0.84197 0.78645 0.52962 1.00000
  Al6 Al 0.15803 0.21355 0.47038 1.00000
  Al7 Al 0.84197 0.52962 0.78645 1.00000
  Al8 Al 0.15803 0.47038 0.21355 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.79815 0.20185 1.00000
  Zn3 Zn 1.00000 0.20185 0.79815 1.00000
Get direct link