Navigation

HEAS Data Platform · Materials Science Database

ErAl2H8Ru

Alexandria ALEX

Alex-ID: agm007184419 · Space group: R-3m (#166)

Basic Information

Formula
ErAl2H8Ru
Alex-ID
agm007184419
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
98.94
ų
Cell a
6.8705
Å
Cell b
6.8705
Å
Cell c
6.8705
Å
α angle
35.74
°
β angle
35.74
°
γ angle
35.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAl2H8Ru
Er
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2743
eV/atom
Formation energy
-0.1459
eV/atom
Corrected total energy
-48.9986
eV
Raw total energy
-48.9986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1049_spg2

Decomposition

ErH3 AlH9 Al2Ru ErH5Ru

Computed at

2024-01-28 09:23:32.305830

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: agm007184419).

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 agm007184419
data_agm007184419
_cell_length_a     6.87050
_cell_length_b     6.87050
_cell_length_c     6.87050
_cell_angle_alpha  35.74281
_cell_angle_beta   35.74281
_cell_angle_gamma  35.74281
_cell_volume       98.93738
_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
  Al1 Al 0.71942 0.71942 0.71942 1.00000
  Al2 Al 0.28058 0.28058 0.28058 1.00000
  H1 H 0.81136 0.81136 0.81136 1.00000
  H2 H 0.24027 0.23759 0.71868 1.00000
  H3 H 0.18864 0.18864 0.18864 1.00000
  H4 H 0.23759 0.71868 0.24027 1.00000
  H5 H 0.76241 0.28132 0.75973 1.00000
  H6 H 0.71868 0.24027 0.23759 1.00000
  H7 H 0.28132 0.75973 0.76241 1.00000
  H8 H 0.75973 0.76241 0.28132 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
Get direct link