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Sm2Ho12Th5

Alexandria ALEX

Alex-ID: agm005687664 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Ho12Th5
Alex-ID
agm005687664
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
622.85
ų
Cell a
6.9706
Å
Cell b
11.4783
Å
Cell c
8.6341
Å
α angle
72.06
°
β angle
90.00
°
γ angle
107.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho12Th5
Sm
2.00 · 10.5%
Ho
12.00 · 63.2%
Th
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1750
eV/atom
Formation energy
0.1631
eV/atom
Corrected total energy
-98.4030
eV
Raw total energy
-98.4030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
29.8123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_201_spg12

Decomposition

Ho2Th Sm2Ho7 Sm

Computed at

2023-06-27 16:24:41.391825

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: agm005687664).

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 agm005687664
data_agm005687664
_cell_length_a     6.97059
_cell_length_b     11.47830
_cell_length_c     8.63410
_cell_angle_alpha  72.05740
_cell_angle_beta   90.00000
_cell_angle_gamma  107.67649
_cell_volume       622.84888
_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 0.74593 1.00000 1.00000 1.00000
  Sm2 Sm 0.25407 0.00000 0.00000 1.00000
  Ho1 Ho 0.84958 0.69916 0.08002 1.00000
  Ho2 Ho 0.05134 0.59887 0.78949 1.00000
  Ho3 Ho 0.54753 0.59887 0.78949 1.00000
  Ho4 Ho 0.14890 0.78251 0.38100 1.00000
  Ho5 Ho 0.63360 0.78251 0.38100 1.00000
  Ho6 Ho 0.45288 0.90575 0.68973 1.00000
  Ho7 Ho 0.54712 0.09425 0.31027 1.00000
  Ho8 Ho 0.85110 0.21749 0.61900 1.00000
  Ho9 Ho 0.36640 0.21749 0.61900 1.00000
  Ho10 Ho 0.94866 0.40113 0.21051 1.00000
  Ho11 Ho 0.45247 0.40113 0.21051 1.00000
  Ho12 Ho 0.15042 0.30084 0.91998 1.00000
  Th1 Th 0.24835 0.49669 0.50620 1.00000
  Th2 Th 0.34742 0.69483 0.09222 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Th4 Th 0.65258 0.30517 0.90778 1.00000
  Th5 Th 0.75165 0.50331 0.49380 1.00000
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