Navigation

HEAS Data Platform · Materials Science Database

Er8AlH6

Alexandria ALEX

Alex-ID: agm072786166 · Space group: R-3 (#148)

Basic Information

Formula
Er8AlH6
Alex-ID
agm072786166
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
271.95
ų
Cell a
6.5061
Å
Cell b
6.5061
Å
Cell c
6.5061
Å
α angle
95.08
°
β angle
95.08
°
γ angle
95.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8AlH6
Er
8.00 · 53.3%
Al
1.00 · 6.7%
H
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
-0.4095
eV/atom
Corrected total energy
-65.8286
eV
Raw total energy
-65.8286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Er Er2Al ErH2

Computed at

2024-10-06 08:22:24.417452

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: agm072786166).

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 agm072786166
data_agm072786166
_cell_length_a     6.50612
_cell_length_b     6.50612
_cell_length_c     6.50612
_cell_angle_alpha  95.07771
_cell_angle_beta   95.07771
_cell_angle_gamma  95.07771
_cell_volume       271.95230
_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 0.29172 0.29172 0.29172 1.00000
  Er2 Er 0.70828 0.70828 0.70828 1.00000
  Er3 Er 0.10525 0.39547 0.77955 1.00000
  Er4 Er 0.77955 0.10525 0.39547 1.00000
  Er5 Er 0.39547 0.77955 0.10525 1.00000
  Er6 Er 0.89475 0.60453 0.22045 1.00000
  Er7 Er 0.22045 0.89475 0.60453 1.00000
  Er8 Er 0.60453 0.22045 0.89475 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.63425 0.34642 0.23263 1.00000
  H2 H 0.23263 0.63425 0.34642 1.00000
  H3 H 0.34642 0.23263 0.63425 1.00000
  H4 H 0.36575 0.65358 0.76737 1.00000
  H5 H 0.76737 0.36575 0.65358 1.00000
  H6 H 0.65358 0.76737 0.36575 1.00000
Get direct link