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Er(Sc2H5)2

Alexandria ALEX

Alex-ID: agm006512502 · Space group: R-3m (#166)

Basic Information

Formula
Er(Sc2H5)2
Alex-ID
agm006512502
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
140.73
ų
Cell a
14.0125
Å
Cell b
14.0125
Å
Cell c
14.0125
Å
α angle
14.03
°
β angle
14.03
°
γ angle
14.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Sc2H5)2
Er
1.00 · 6.7%
Sc
4.00 · 26.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.7487
eV/atom
Corrected total energy
-73.5174
eV
Raw total energy
-73.5174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_123_spg12

Decomposition

ScH2 ErH2

Computed at

2024-05-09 17:39:37.142343

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: agm006512502).

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 agm006512502
data_agm006512502
_cell_length_a     14.01248
_cell_length_b     14.01248
_cell_length_c     14.01248
_cell_angle_alpha  14.02942
_cell_angle_beta   14.02942
_cell_angle_gamma  14.02942
_cell_volume       140.72690
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.40218 0.40218 0.40218 1.00000
  Sc2 Sc 0.80070 0.80070 0.80070 1.00000
  Sc3 Sc 0.19930 0.19930 0.19930 1.00000
  Sc4 Sc 0.59782 0.59782 0.59782 1.00000
  H1 H 0.94695 0.94695 0.94695 1.00000
  H2 H 0.14974 0.14974 0.14974 1.00000
  H3 H 0.54825 0.54825 0.54825 1.00000
  H4 H 0.35283 0.35283 0.35283 1.00000
  H5 H 0.75118 0.75118 0.75118 1.00000
  H6 H 0.64717 0.64717 0.64717 1.00000
  H7 H 0.85026 0.85026 0.85026 1.00000
  H8 H 0.24882 0.24882 0.24882 1.00000
  H9 H 0.05305 0.05305 0.05305 1.00000
  H10 H 0.45175 0.45175 0.45175 1.00000
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