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Sm3Dy6HoTh2

Alexandria ALEX

Alex-ID: agm004659366 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Dy6HoTh2
Alex-ID
agm004659366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.91
ų
Cell a
6.1862
Å
Cell b
6.1862
Å
Cell c
11.7919
Å
α angle
95.03
°
β angle
95.03
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy6HoTh2
Sm
3.00 · 25.0%
Dy
6.00 · 50.0%
Ho
1.00 · 8.3%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
0.0223
eV/atom
Corrected total energy
-60.9492
eV
Raw total energy
-60.9492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
15.9178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

DyTh Sm3Dy5 HoTh

Computed at

2022-06-29 19:29:11.912695

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: agm004659366).

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 agm004659366
data_agm004659366
_cell_length_a     6.18622
_cell_length_b     6.18622
_cell_length_c     11.79194
_cell_angle_alpha  95.02937
_cell_angle_beta   95.02937
_cell_angle_gamma  119.96199
_cell_volume       384.91091
_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 0.16649 0.83351 0.50000 1.00000
  Sm2 Sm 0.83351 0.16649 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.91791 0.58100 0.75421 1.00000
  Dy2 Dy 0.74504 0.74504 0.24622 1.00000
  Dy3 Dy 0.08209 0.41900 0.24579 1.00000
  Dy4 Dy 0.58100 0.91791 0.75421 1.00000
  Dy5 Dy 0.25496 0.25496 0.75378 1.00000
  Dy6 Dy 0.41900 0.08209 0.24579 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.33344 0.66656 0.00000 1.00000
  Th2 Th 0.66656 0.33344 0.00000 1.00000
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