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Sm4Ho7Th

Alexandria ALEX

Alex-ID: agm003670135 · Space group: C2/m (#12)

Basic Information

Formula
Sm4Ho7Th
Alex-ID
agm003670135
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.72
ų
Cell a
5.9371
Å
Cell b
11.5693
Å
Cell c
6.7535
Å
α angle
83.68
°
β angle
63.92
°
γ angle
75.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Ho7Th
Sm
4.00 · 33.3%
Ho
7.00 · 58.3%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3075
eV/atom
Formation energy
0.3016
eV/atom
Corrected total energy
-54.7474
eV
Raw total energy
-54.7474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.2161
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Ho2Th Sm2Ho7 Sm

Computed at

2022-04-20 15:02:34.361792

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: agm003670135).

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 agm003670135
data_agm003670135
_cell_length_a     5.93712
_cell_length_b     11.56927
_cell_length_c     6.75352
_cell_angle_alpha  83.68482
_cell_angle_beta   63.92434
_cell_angle_gamma  75.13216
_cell_volume       402.71813
_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 0.63809 0.22330 0.50052 1.00000
  Sm2 Sm 0.36191 0.77670 0.49948 1.00000
  Sm3 Sm 0.76413 0.67383 0.79791 1.00000
  Sm4 Sm 0.23587 0.32617 0.20209 1.00000
  Ho1 Ho 0.78648 0.92340 0.50363 1.00000
  Ho2 Ho 0.21352 0.07660 0.49637 1.00000
  Ho3 Ho 0.06370 0.68064 0.19195 1.00000
  Ho4 Ho 0.93630 0.31936 0.80805 1.00000
  Ho5 Ho 0.36805 0.49777 0.76613 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
  Ho7 Ho 0.63195 0.50223 0.23387 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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