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Sm(Ho5Th2)2

Alexandria ALEX

Alex-ID: agm006006284 · Space group: I4/m (#87)

Basic Information

Formula
Sm(Ho5Th2)2
Alex-ID
agm006006284
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
499.28
ų
Cell a
10.7360
Å
Cell b
8.6787
Å
Cell c
8.6787
Å
α angle
67.51
°
β angle
51.79
°
γ angle
51.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Ho5Th2)2
Sm
1.00 · 6.7%
Ho
10.00 · 66.7%
Th
4.00 · 26.7%

Energy & Stability

Energy above hull
0.4000
eV/atom
Formation energy
0.3878
eV/atom
Corrected total energy
-74.3813
eV
Raw total energy
-74.3813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.1800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_62_spg87

Decomposition

Ho2Th Sm2Ho7 Sm

Computed at

2023-08-08 20:03:12.845513

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: agm006006284).

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 agm006006284
data_agm006006284
_cell_length_a     10.73596
_cell_length_b     8.67874
_cell_length_c     8.67874
_cell_angle_alpha  67.50717
_cell_angle_beta   51.79182
_cell_angle_gamma  51.79182
_cell_volume       499.27914
_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 0.25000 0.50000 0.50000 1.00000
  Ho2 Ho 0.54193 0.32806 0.90325 1.00000
  Ho3 Ho 0.13000 0.09675 0.32806 1.00000
  Ho4 Ho 0.55482 0.90325 0.67194 1.00000
  Ho5 Ho 0.77325 0.67194 0.09675 1.00000
  Ho6 Ho 0.45807 0.67194 0.09675 1.00000
  Ho7 Ho 0.75000 0.50000 0.50000 1.00000
  Ho8 Ho 0.22675 0.32806 0.90325 1.00000
  Ho9 Ho 0.44518 0.09675 0.32806 1.00000
  Ho10 Ho 0.87000 0.90325 0.67194 1.00000
  Th1 Th 0.33866 0.72662 0.59605 1.00000
  Th2 Th 0.93472 0.40395 0.72662 1.00000
  Th3 Th 0.06528 0.59605 0.27338 1.00000
  Th4 Th 0.66134 0.27338 0.40395 1.00000
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