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K2ErAlH8

Alexandria ALEX

Alex-ID: agm007429153 · Space group: P2/m (#10)

Basic Information

Formula
K2ErAlH8
Alex-ID
agm007429153
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
156.63
ų
Cell a
4.4099
Å
Cell b
5.9186
Å
Cell c
6.2987
Å
α angle
72.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ErAlH8
K
2.00 · 16.7%
Er
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2081
eV/atom
Formation energy
-0.2419
eV/atom
Corrected total energy
-39.3340
eV
Raw total energy
-39.3340
eV

Electronic Structure

Indirect band gap
1.1836
eV
Direct band gap
1.7383
eV
DOS at Fermi level
-0.0018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_313_spg2

Decomposition

K2AlH5 ErH3

Computed at

2024-02-09 11:15:20

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: agm007429153).

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 agm007429153
data_agm007429153
_cell_length_a     4.40994
_cell_length_b     5.91858
_cell_length_c     6.29871
_cell_angle_alpha  72.31447
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.63023
_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
  K1 K 0.50000 0.70764 0.11386 1.00000
  K2 K 0.50000 0.29236 0.88614 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.22945 0.72733 1.00000
  H2 H 0.74566 0.65336 0.61022 1.00000
  H3 H 0.74566 0.34664 0.38978 1.00000
  H4 H 0.00000 0.77055 0.27267 1.00000
  H5 H 0.25434 0.34664 0.38978 1.00000
  H6 H 0.25434 0.65336 0.61022 1.00000
  H7 H 0.50000 0.96915 0.70018 1.00000
  H8 H 0.50000 0.03085 0.29982 1.00000
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