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ErSc(AlH4)2

Alexandria ALEX

Alex-ID: agm007190891 · Space group: R-3 (#148)

Basic Information

Formula
ErSc(AlH4)2
Alex-ID
agm007190891
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
106.15
ų
Cell a
4.1508
Å
Cell b
4.1551
Å
Cell c
7.4981
Å
α angle
73.92
°
β angle
73.94
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc(AlH4)2
Er
1.00 · 8.3%
Sc
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2528
eV/atom
Formation energy
-0.2202
eV/atom
Corrected total energy
-46.9458
eV
Raw total energy
-46.9458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
1.8243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_323_spg148

Decomposition

ScH3 ErH3 Al AlH3

Computed at

2025-04-29 17:58:44

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: agm007190891).

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 agm007190891
data_agm007190891
_cell_length_a     4.15081
_cell_length_b     4.15511
_cell_length_c     7.49813
_cell_angle_alpha  73.91641
_cell_angle_beta   73.94115
_cell_angle_gamma  60.03422
_cell_volume       106.15328
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.73491 0.73407 0.79605 1.00000
  Al2 Al 0.26509 0.26593 0.20395 1.00000
  H1 H 0.81826 0.81824 0.54525 1.00000
  H2 H 0.30166 0.19183 0.75711 1.00000
  H3 H 0.18174 0.18176 0.45475 1.00000
  H4 H 0.19260 0.75026 0.75681 1.00000
  H5 H 0.80740 0.24974 0.24319 1.00000
  H6 H 0.75073 0.30084 0.75672 1.00000
  H7 H 0.24927 0.69916 0.24328 1.00000
  H8 H 0.69834 0.80817 0.24289 1.00000
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