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Sm(Ho4H3)2

Alexandria ALEX

Alex-ID: agm072985183 · Space group: R-3 (#148)

Basic Information

Formula
Sm(Ho4H3)2
Alex-ID
agm072985183
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
298.31
ų
Cell a
6.7239
Å
Cell b
6.7239
Å
Cell c
6.7239
Å
α angle
96.16
°
β angle
96.16
°
γ angle
96.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Ho4H3)2
Sm
1.00 · 6.7%
Ho
8.00 · 53.3%
H
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1346
eV/atom
Formation energy
-0.3405
eV/atom
Corrected total energy
-65.8971
eV
Raw total energy
-65.8971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3762
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

SmHo5 HoH2

Computed at

2024-10-06 09:36:10.471113

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: agm072985183).

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 agm072985183
data_agm072985183
_cell_length_a     6.72385
_cell_length_b     6.72385
_cell_length_c     6.72385
_cell_angle_alpha  96.15969
_cell_angle_beta   96.15969
_cell_angle_gamma  96.15969
_cell_volume       298.30800
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.65242 0.65242 0.65242 1.00000
  Ho2 Ho 0.34758 0.34758 0.34758 1.00000
  Ho3 Ho 0.89108 0.22598 0.48130 1.00000
  Ho4 Ho 0.22598 0.48130 0.89108 1.00000
  Ho5 Ho 0.48130 0.89108 0.22598 1.00000
  Ho6 Ho 0.10892 0.77402 0.51870 1.00000
  Ho7 Ho 0.77402 0.51870 0.10892 1.00000
  Ho8 Ho 0.51870 0.10892 0.77402 1.00000
  H1 H 0.43625 0.84726 0.53786 1.00000
  H2 H 0.84726 0.53786 0.43625 1.00000
  H3 H 0.53786 0.43625 0.84726 1.00000
  H4 H 0.56375 0.15274 0.46214 1.00000
  H5 H 0.15274 0.46214 0.56375 1.00000
  H6 H 0.46214 0.56375 0.15274 1.00000
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