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ErInH6

Alexandria ALEX

Alex-ID: agm007358306 · Space group: C2/m (#12)

Basic Information

Formula
ErInH6
Alex-ID
agm007358306
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
81.24
ų
Cell a
3.9145
Å
Cell b
3.9195
Å
Cell c
6.0369
Å
α angle
105.76
°
β angle
114.03
°
γ angle
87.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErInH6
Er
1.00 · 12.5%
In
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2558
eV/atom
Formation energy
-0.1132
eV/atom
Corrected total energy
-27.6764
eV
Raw total energy
-27.6764
eV

Electronic Structure

Indirect band gap
0.1927
eV
Direct band gap
2.0723
eV
DOS at Fermi level
0.3377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_0_spg166

Decomposition

InH10 InH2 ErH3

Computed at

2024-02-08 01:12:04

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: agm007358306).

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 agm007358306
data_agm007358306
_cell_length_a     3.91448
_cell_length_b     3.91948
_cell_length_c     6.03689
_cell_angle_alpha  105.76104
_cell_angle_beta   114.02536
_cell_angle_gamma  87.00882
_cell_volume       81.23732
_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 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.60135 0.66774 0.69038 1.00000
  H2 H 0.02808 0.08808 0.69107 1.00000
  H3 H 0.71507 0.35443 0.06711 1.00000
  H4 H 0.97192 0.91192 0.30893 1.00000
  H5 H 0.39865 0.33226 0.30962 1.00000
  H6 H 0.28493 0.64557 0.93289 1.00000
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