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ErSbH

Alexandria ALEX

Alex-ID: agm005690986 · Space group: Imm2 (#44)

Basic Information

Formula
ErSbH
Alex-ID
agm005690986
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
121.70
ų
Cell a
4.2194
Å
Cell b
5.7759
Å
Cell c
5.7759
Å
α angle
78.88
°
β angle
68.58
°
γ angle
68.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSbH
Er
2.00 · 33.3%
Sb
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1761
eV/atom
Formation energy
-0.6280
eV/atom
Corrected total energy
-27.6179
eV
Raw total energy
-27.6179
eV

Electronic Structure

Indirect band gap
0.1877
eV
Direct band gap
0.2100
eV
DOS at Fermi level
0.1399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7708_spg44

Decomposition

ErSb ErH3 Sb

Computed at

2023-06-19 09:43:53.973246

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: agm005690986).

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 agm005690986
data_agm005690986
_cell_length_a     4.21938
_cell_length_b     5.77595
_cell_length_c     5.77595
_cell_angle_alpha  78.87636
_cell_angle_beta   68.57674
_cell_angle_gamma  68.57674
_cell_volume       121.69750
_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 1.00000 0.06895 0.93105 1.00000
  Er2 Er 0.50000 0.58541 0.41459 1.00000
  Sb1 Sb 0.24371 0.16505 0.34753 1.00000
  Sb2 Sb 0.75629 0.65247 0.83495 1.00000
  H1 H 0.05325 0.69352 0.19998 1.00000
  H2 H 0.94675 0.80002 0.30648 1.00000
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