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ErSb2H7

Alexandria ALEX

Alex-ID: agm006205293 · Space group: P1 (#1)

Basic Information

Formula
ErSb2H7
Alex-ID
agm006205293
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
134.24
ų
Cell a
4.4389
Å
Cell b
4.2234
Å
Cell c
7.4296
Å
α angle
86.73
°
β angle
75.26
°
γ angle
92.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSb2H7
H
7.00 · 70.0%
Sb
2.00 · 20.0%
Er
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3503
eV/atom
Formation energy
0.0217
eV/atom
Corrected total energy
-35.2691
eV
Raw total energy
-35.2691
eV

Electronic Structure

Indirect band gap
1.1074
eV
Direct band gap
1.1308
eV
DOS at Fermi level
-0.0026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_881_spg1

Decomposition

SbH3 ErH3 Sb

Computed at

2024-02-01 13:00:20

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: agm006205293).

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 agm006205293
data_agm006205293
_cell_length_a     4.43893
_cell_length_b     4.22341
_cell_length_c     7.42963
_cell_angle_alpha  86.72677
_cell_angle_beta   75.26494
_cell_angle_gamma  92.50556
_cell_volume       134.24107
_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
  H1 H 0.09783 0.37664 0.22378 1.00000
  H2 H 0.81181 0.50023 0.79998 1.00000
  H3 H 0.82236 0.96145 0.71378 1.00000
  H4 H 0.78408 0.92040 0.28706 1.00000
  H5 H 0.22308 0.73984 0.44214 1.00000
  H6 H 0.44072 0.90068 0.08483 1.00000
  H7 H 0.04274 0.65909 0.94534 1.00000
  Sb1 Sb 0.57189 0.26452 0.69609 1.00000
  Sb2 Sb 0.48492 0.58536 0.25976 1.00000
  Er1 Er 0.95297 0.14918 0.01540 1.00000
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