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ErAl4H

Alexandria ALEX

Alex-ID: agm007354624 · Space group: P-1 (#2)

Basic Information

Formula
ErAl4H
Alex-ID
agm007354624
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
201.60
ų
Cell a
5.6291
Å
Cell b
6.4226
Å
Cell c
6.2151
Å
α angle
76.17
°
β angle
85.26
°
γ angle
67.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAl4H
Er
2.00 · 16.7%
Al
8.00 · 66.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1604
eV/atom
Formation energy
-0.1861
eV/atom
Corrected total energy
-47.8024
eV
Raw total energy
-47.8024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0682
eV
DOS at Fermi level
4.2843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1316_spg15

Decomposition

ErH3 ErAl3 Al

Computed at

2024-03-26 11:15:20.494281

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: agm007354624).

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 agm007354624
data_agm007354624
_cell_length_a     5.62912
_cell_length_b     6.42263
_cell_length_c     6.21507
_cell_angle_alpha  76.17302
_cell_angle_beta   85.26295
_cell_angle_gamma  67.51830
_cell_volume       201.59526
_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 0.45729 0.34529 0.28790 1.00000
  Er2 Er 0.54271 0.65471 0.71210 1.00000
  Al1 Al 0.93950 0.87993 0.37839 1.00000
  Al2 Al 0.99072 0.21774 0.03867 1.00000
  Al3 Al 0.88318 0.50632 0.31031 1.00000
  Al4 Al 0.55207 0.12968 0.79918 1.00000
  Al5 Al 0.44793 0.87032 0.20082 1.00000
  Al6 Al 0.11682 0.49368 0.68969 1.00000
  Al7 Al 0.00928 0.78226 0.96133 1.00000
  Al8 Al 0.06050 0.12007 0.62161 1.00000
  H1 H 0.37270 0.67675 0.04053 1.00000
  H2 H 0.62730 0.32325 0.95947 1.00000
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