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Er(H2Os)4

Alexandria ALEX

Alex-ID: agm006571702 · Space group: P-1 (#2)

Basic Information

Formula
Er(H2Os)4
Alex-ID
agm006571702
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
130.24
ų
Cell a
5.2363
Å
Cell b
5.5262
Å
Cell c
4.8770
Å
α angle
86.91
°
β angle
107.47
°
γ angle
104.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(H2Os)4
Er
1.00 · 7.7%
H
8.00 · 61.5%
Os
4.00 · 30.8%

Energy & Stability

Energy above hull
0.3577
eV/atom
Formation energy
0.0856
eV/atom
Corrected total energy
-74.2870
eV
Raw total energy
-74.2870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_16_spg12

Decomposition

ErH5Os Os H2

Computed at

2024-02-29 16:38:03.582549

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: agm006571702).

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 agm006571702
data_agm006571702
_cell_length_a     5.23629
_cell_length_b     5.52625
_cell_length_c     4.87699
_cell_angle_alpha  86.91483
_cell_angle_beta   107.47274
_cell_angle_gamma  104.58379
_cell_volume       130.24040
_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
  H1 H 0.96387 0.18539 0.80511 1.00000
  H2 H 0.50447 0.90072 0.74529 1.00000
  H3 H 0.63908 0.40708 0.72005 1.00000
  H4 H 0.94699 0.79477 0.76414 1.00000
  H5 H 0.05301 0.20523 0.23586 1.00000
  H6 H 0.36092 0.59292 0.27995 1.00000
  H7 H 0.49553 0.09928 0.25471 1.00000
  H8 H 0.03613 0.81461 0.19489 1.00000
  Os1 Os 0.30512 0.32628 0.04728 1.00000
  Os2 Os 0.69488 0.67372 0.95272 1.00000
  Os3 Os 0.71042 0.17367 0.98301 1.00000
  Os4 Os 0.28958 0.82633 0.01699 1.00000
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