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ErSbH6

Alexandria ALEX

Alex-ID: agm076184845 · Space group: P1 (#1)

Basic Information

Formula
ErSbH6
Alex-ID
agm076184845
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
95.93
ų
Cell a
4.1865
Å
Cell b
4.1814
Å
Cell c
6.2262
Å
α angle
69.93
°
β angle
69.91
°
γ angle
86.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSbH6
Er
1.00 · 12.5%
Sb
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3377
eV/atom
Formation energy
-0.0598
eV/atom
Corrected total energy
-28.6020
eV
Raw total energy
-28.6020
eV

Electronic Structure

Indirect band gap
1.2752
eV
Direct band gap
1.6774
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2195_spg44

Decomposition

SbH3 ErH3

Computed at

2025-06-26 04:37:08

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: agm076184845).

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 agm076184845
data_agm076184845
_cell_length_a     4.18654
_cell_length_b     4.18137
_cell_length_c     6.22620
_cell_angle_alpha  69.92779
_cell_angle_beta   69.90610
_cell_angle_gamma  86.57132
_cell_volume       95.93249
_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 0.84358 0.64493 0.79965 1.00000
  Sb1 Sb 0.45263 0.29948 0.52622 1.00000
  H1 H 0.21883 0.94562 0.47561 1.00000
  H2 H 0.29109 0.66737 0.89300 1.00000
  H3 H 0.56951 0.48979 0.20805 1.00000
  H4 H 0.78361 0.01462 0.47723 1.00000
  H5 H 0.85772 0.58191 0.47605 1.00000
  H6 H 0.73302 0.10628 0.89418 1.00000
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