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ErAl9Ru2

Alexandria ALEX

Alex-ID: agm045698380 · Space group: P6/mmm (#191)

Basic Information

Formula
ErAl9Ru2
Alex-ID
agm045698380
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
203.00
ų
Cell a
8.5613
Å
Cell b
8.5613
Å
Cell c
3.1981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAl9Ru2
Er
1.00 · 8.3%
Al
9.00 · 75.0%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1273
eV/atom
Formation energy
-0.4182
eV/atom
Corrected total energy
-61.8424
eV
Raw total energy
-61.8424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
4.7826
Total magnetisation
-0.1161
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

Er(Al5Ru)2 Er2(Al5Ru)3 Al2Ru

Computed at

2025-05-18 10:36:59

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: agm045698380).

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 agm045698380
data_agm045698380
_cell_length_a     8.56127
_cell_length_b     8.56127
_cell_length_c     3.19807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       202.99928
_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
  Al1 Al 0.80919 0.61837 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.38163 0.19081 0.50000 1.00000
  Al5 Al 0.19081 0.38163 0.50000 1.00000
  Al6 Al 0.19081 0.80919 0.50000 1.00000
  Al7 Al 0.61837 0.80919 0.50000 1.00000
  Al8 Al 0.00000 0.50000 0.00000 1.00000
  Al9 Al 0.80919 0.19081 0.50000 1.00000
  Ru1 Ru 0.66667 0.33333 0.00000 1.00000
  Ru2 Ru 0.33333 0.66667 0.00000 1.00000
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