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Sm(Ho3Th)2

Alexandria ALEX

Alex-ID: agm005647467 · Space group: C2/c (#15)

Basic Information

Formula
Sm(Ho3Th)2
Alex-ID
agm005647467
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
580.29
ų
Cell a
6.7111
Å
Cell b
9.4826
Å
Cell c
9.4826
Å
α angle
84.64
°
β angle
78.95
°
γ angle
78.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Ho3Th)2
Sm
2.00 · 11.1%
Ho
12.00 · 66.7%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1922
eV/atom
Formation energy
0.1814
eV/atom
Corrected total energy
-90.8144
eV
Raw total energy
-90.8144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
24.6025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1439_spg15

Decomposition

Ho2Th Sm2Ho7 Sm

Computed at

2023-07-09 15:28:38.700923

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: agm005647467).

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 agm005647467
data_agm005647467
_cell_length_a     6.71114
_cell_length_b     9.48257
_cell_length_c     9.48257
_cell_angle_alpha  84.64084
_cell_angle_beta   78.95088
_cell_angle_gamma  78.95089
_cell_volume       580.28877
_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 0.25000 0.13738 0.86262 1.00000
  Sm2 Sm 0.75000 0.86262 0.13738 1.00000
  Ho1 Ho 0.48597 0.64881 0.34979 1.00000
  Ho2 Ho 0.01403 0.65021 0.35119 1.00000
  Ho3 Ho 0.51403 0.35119 0.65021 1.00000
  Ho4 Ho 0.98597 0.34979 0.64881 1.00000
  Ho5 Ho 0.75110 0.02523 0.44496 1.00000
  Ho6 Ho 0.74890 0.55504 0.97477 1.00000
  Ho7 Ho 0.24890 0.97477 0.55504 1.00000
  Ho8 Ho 0.25110 0.44496 0.02523 1.00000
  Ho9 Ho 0.28935 0.79295 0.97222 1.00000
  Ho10 Ho 0.21065 0.02778 0.20705 1.00000
  Ho11 Ho 0.71065 0.20705 0.02778 1.00000
  Ho12 Ho 0.78935 0.97222 0.79295 1.00000
  Th1 Th 0.13306 0.65177 0.69917 1.00000
  Th2 Th 0.36694 0.30083 0.34823 1.00000
  Th3 Th 0.86694 0.34823 0.30083 1.00000
  Th4 Th 0.63306 0.69917 0.65177 1.00000
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