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KEr(H3Os)2

Alexandria ALEX

Alex-ID: agm007707069 · Space group: C2/c (#15)

Basic Information

Formula
KEr(H3Os)2
Alex-ID
agm007707069
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
232.76
ų
Cell a
7.3171
Å
Cell b
7.3171
Å
Cell c
4.5276
Å
α angle
86.48
°
β angle
86.48
°
γ angle
105.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KEr(H3Os)2
K
2.00 · 10.0%
Er
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3374
eV/atom
Formation energy
-0.1065
eV/atom
Corrected total energy
-97.2566
eV
Raw total energy
-97.2566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0331
eV
DOS at Fermi level
7.6929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_421_spg15

Decomposition

K3H7Os ErH5Os ErH3 Os

Computed at

2024-03-05 16:44:06.283623

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: agm007707069).

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 agm007707069
data_agm007707069
_cell_length_a     7.31707
_cell_length_b     7.31707
_cell_length_c     4.52764
_cell_angle_alpha  86.48152
_cell_angle_beta   86.48152
_cell_angle_gamma  105.17474
_cell_volume       232.75840
_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
  K1 K 0.39921 0.60079 0.25000 1.00000
  K2 K 0.60079 0.39921 0.75000 1.00000
  Er1 Er 0.84087 0.15913 0.25000 1.00000
  Er2 Er 0.15913 0.84087 0.75000 1.00000
  H1 H 0.33910 0.93540 0.22224 1.00000
  H2 H 0.06460 0.66090 0.27776 1.00000
  H3 H 0.66090 0.06460 0.77776 1.00000
  H4 H 0.93540 0.33910 0.72224 1.00000
  H5 H 0.13835 0.31755 0.37121 1.00000
  H6 H 0.68245 0.86165 0.12879 1.00000
  H7 H 0.86165 0.68245 0.62879 1.00000
  H8 H 0.31755 0.13835 0.87121 1.00000
  H9 H 0.46381 0.22697 0.29945 1.00000
  H10 H 0.77303 0.53619 0.20055 1.00000
  H11 H 0.53619 0.77303 0.70055 1.00000
  H12 H 0.22697 0.46381 0.79945 1.00000
  Os1 Os 0.11006 0.23434 0.74567 1.00000
  Os2 Os 0.76566 0.88994 0.75433 1.00000
  Os3 Os 0.88994 0.76566 0.25433 1.00000
  Os4 Os 0.23434 0.11006 0.24567 1.00000
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