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K2SmH9

Alexandria ALEX

Alex-ID: agm102111183 · Space group: Cm (#8)

Basic Information

Formula
K2SmH9
Alex-ID
agm102111183
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
170.41
ų
Cell a
3.6420
Å
Cell b
7.1623
Å
Cell c
7.3545
Å
α angle
67.21
°
β angle
75.72
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SmH9
K
2.00 · 16.7%
Sm
1.00 · 8.3%
H
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.2993
eV/atom
Corrected total energy
-39.6766
eV
Raw total energy
-39.6766
eV

Electronic Structure

Indirect band gap
3.2776
eV
Direct band gap
3.3047
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_783_spg8

Decomposition

KH7 SmH3 KH

Computed at

2025-05-23 15:19:34

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: agm102111183).

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 agm102111183
data_agm102111183
_cell_length_a     3.64202
_cell_length_b     7.16227
_cell_length_c     7.35446
_cell_angle_alpha  67.20652
_cell_angle_beta   75.72302
_cell_angle_gamma  90.02283
_cell_volume       170.40731
_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 0.23122 0.78940 0.62058 1.00000
  K2 K 0.43156 0.35724 0.21757 1.00000
  Sm1 Sm 0.65548 0.23161 0.77117 1.00000
  H1 H 0.58770 0.97714 0.12352 1.00000
  H2 H 0.25644 0.40777 0.56939 1.00000
  H3 H 0.64412 0.52961 0.79450 1.00000
  H4 H 0.05263 0.24794 0.97625 1.00000
  H5 H 0.12104 0.00712 0.83987 1.00000
  H6 H 0.37628 0.97529 0.12352 1.00000
  H7 H 0.89920 0.63298 0.28747 1.00000
  H8 H 0.79048 0.13634 0.50020 1.00000
  H9 H 0.95384 0.70755 0.17597 1.00000
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