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ErZrAl6

Alexandria ALEX

Alex-ID: agm069912932 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ErZrAl6
Alex-ID
agm069912932
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
144.85
ų
Cell a
4.1675
Å
Cell b
4.1675
Å
Cell c
8.3401
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZrAl6
Er
1.00 · 12.5%
Zr
1.00 · 12.5%
Al
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.4334
eV/atom
Corrected total energy
-39.0518
eV
Raw total energy
-39.0518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_973_spg2

Decomposition

ErAl3 ZrAl3

Computed at

2024-12-30 20:45:16

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: agm069912932).

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 agm069912932
data_agm069912932
_cell_length_a     4.16752
_cell_length_b     4.16752
_cell_length_c     8.34008
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.85263
_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 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.25565 1.00000
  Al4 Al 0.00000 0.50000 0.74435 1.00000
  Al5 Al 0.50000 0.00000 0.25565 1.00000
  Al6 Al 0.50000 0.00000 0.74435 1.00000
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