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Sm4HoTh

Alexandria ALEX

Alex-ID: agm005748890 · Space group: C2/m (#12)

Basic Information

Formula
Sm4HoTh
Alex-ID
agm005748890
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.43
ų
Cell a
3.5925
Å
Cell b
9.5449
Å
Cell c
11.9789
Å
α angle
148.72
°
β angle
90.27
°
γ angle
100.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4HoTh
Sm
4.00 · 66.7%
Ho
1.00 · 16.7%
Th
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
0.0376
eV/atom
Corrected total energy
-30.6694
eV
Raw total energy
-30.6694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1110_spg12

Decomposition

HoTh Sm

Computed at

2023-07-31 09:40:38.365800

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: agm005748890).

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 agm005748890
data_agm005748890
_cell_length_a     3.59246
_cell_length_b     9.54488
_cell_length_c     11.97892
_cell_angle_alpha  148.72145
_cell_angle_beta   90.26730
_cell_angle_gamma  100.73177
_cell_volume       198.43488
_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 0.82955 0.65776 0.49409 1.00000
  Sm2 Sm 0.17041 0.34202 0.50584 1.00000
  Sm3 Sm 0.33361 0.66770 0.99715 1.00000
  Sm4 Sm 0.66638 0.33244 0.00289 1.00000
  Ho1 Ho 0.50002 0.99999 0.50003 1.00000
  Th1 Th 0.99997 0.99998 0.99994 1.00000
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