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ErH5Os

Alexandria ALEX

Alex-ID: agm006643180 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
ErH5Os
Alex-ID
agm006643180
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
129.45
ų
Cell a
5.6555
Å
Cell b
5.6555
Å
Cell c
4.9969
Å
α angle
67.48
°
β angle
67.48
°
γ angle
97.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErH5Os
Er
2.00 · 14.3%
H
10.00 · 71.4%
Os
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-0.4087
eV/atom
Corrected total energy
-69.7037
eV
Raw total energy
-69.7037
eV

Electronic Structure

Indirect band gap
1.3963
eV
Direct band gap
1.4748
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_258_spg15

Decomposition

ErH5Os

Computed at

2024-03-05 12:05:38.178774

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: agm006643180).

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 agm006643180
data_agm006643180
_cell_length_a     5.65547
_cell_length_b     5.65547
_cell_length_c     4.99692
_cell_angle_alpha  67.48149
_cell_angle_beta   67.48149
_cell_angle_gamma  96.99720
_cell_volume       129.45404
_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 0.13573 0.86427 0.75000 1.00000
  Er2 Er 0.86427 0.13573 0.25000 1.00000
  H1 H 0.13604 0.47069 0.75906 1.00000
  H2 H 0.27496 0.15054 0.91157 1.00000
  H3 H 0.47069 0.13604 0.25906 1.00000
  H4 H 0.64588 0.35412 0.75000 1.00000
  H5 H 0.84946 0.72504 0.58843 1.00000
  H6 H 0.15054 0.27496 0.41157 1.00000
  H7 H 0.35412 0.64588 0.25000 1.00000
  H8 H 0.52931 0.86396 0.74094 1.00000
  H9 H 0.72504 0.84946 0.08843 1.00000
  H10 H 0.86396 0.52931 0.24094 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
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