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Sm7Dy4Th

Alexandria ALEX

Alex-ID: agm003670132 · Space group: C2/m (#12)

Basic Information

Formula
Sm7Dy4Th
Alex-ID
agm003670132
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.73
ų
Cell a
6.0199
Å
Cell b
11.6059
Å
Cell c
6.7641
Å
α angle
83.50
°
β angle
63.58
°
γ angle
74.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7Dy4Th
Sm
7.00 · 58.3%
Dy
4.00 · 33.3%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2929
eV/atom
Formation energy
0.2891
eV/atom
Corrected total energy
-55.4333
eV
Raw total energy
-55.4333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Sm3Dy5 DyTh Sm

Computed at

2022-04-27 22:51:20.136727

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: agm003670132).

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 agm003670132
data_agm003670132
_cell_length_a     6.01989
_cell_length_b     11.60591
_cell_length_c     6.76408
_cell_angle_alpha  83.50424
_cell_angle_beta   63.57733
_cell_angle_gamma  74.96874
_cell_volume       408.73149
_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 0.78770 0.92112 0.50349 1.00000
  Sm2 Sm 0.21230 0.07888 0.49651 1.00000
  Sm3 Sm 0.06049 0.67648 0.20254 1.00000
  Sm4 Sm 0.93951 0.32352 0.79746 1.00000
  Sm5 Sm 0.37009 0.50130 0.75852 1.00000
  Sm6 Sm 0.50000 0.00000 0.00000 1.00000
  Sm7 Sm 0.62991 0.49870 0.24148 1.00000
  Dy1 Dy 0.63841 0.22339 0.49980 1.00000
  Dy2 Dy 0.36159 0.77661 0.50020 1.00000
  Dy3 Dy 0.75341 0.68075 0.81243 1.00000
  Dy4 Dy 0.24659 0.31925 0.18757 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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