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ErZr7Al4

Alexandria ALEX

Alex-ID: agm006085643 · Space group: P-1 (#2)

Basic Information

Formula
ErZr7Al4
Alex-ID
agm006085643
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
257.16
ų
Cell a
5.9514
Å
Cell b
9.9997
Å
Cell c
5.7025
Å
α angle
76.47
°
β angle
84.19
°
γ angle
51.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZr7Al4
Er
1.00 · 8.3%
Zr
7.00 · 58.3%
Al
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1753
eV/atom
Formation energy
-0.1910
eV/atom
Corrected total energy
-81.6744
eV
Raw total energy
-81.6744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8121
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB4C7_181_spg2

Decomposition

Zr3Al Zr4Al3 Er

Computed at

2023-08-13 02:03:42.191840

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: agm006085643).

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 agm006085643
data_agm006085643
_cell_length_a     5.95135
_cell_length_b     9.99966
_cell_length_c     5.70247
_cell_angle_alpha  76.47256
_cell_angle_beta   84.19294
_cell_angle_gamma  51.33194
_cell_volume       257.16388
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.77880 0.96336 0.51216 1.00000
  Zr2 Zr 0.22120 0.03664 0.48784 1.00000
  Zr3 Zr 0.01509 0.63708 0.31810 1.00000
  Zr4 Zr 0.98491 0.36292 0.68190 1.00000
  Zr5 Zr 0.27347 0.60567 0.80764 1.00000
  Zr6 Zr 0.50000 0.00000 0.00000 1.00000
  Zr7 Zr 0.72653 0.39433 0.19236 1.00000
  Al1 Al 0.53838 0.29186 0.63506 1.00000
  Al2 Al 0.46162 0.70814 0.36494 1.00000
  Al3 Al 0.68517 0.69359 0.82743 1.00000
  Al4 Al 0.31483 0.30641 0.17257 1.00000
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