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Sm2Dy2Th

Alexandria ALEX

Alex-ID: agm031898718 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm2Dy2Th
Alex-ID
agm031898718
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
162.94
ų
Cell a
12.8556
Å
Cell b
12.8556
Å
Cell c
12.8556
Å
α angle
163.92
°
β angle
163.92
°
γ angle
22.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy2Th
Sm
2.00 · 40.0%
Dy
2.00 · 40.0%
Th
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
0.0220
eV/atom
Corrected total energy
-25.9671
eV
Raw total energy
-25.9671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
6.1286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

Sm3Dy5 DyTh Sm

Computed at

2025-04-16 20:35:33

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: agm031898718).

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 agm031898718
data_agm031898718
_cell_length_a     12.85562
_cell_length_b     12.85562
_cell_length_c     12.85562
_cell_angle_alpha  163.92116
_cell_angle_beta   163.92116
_cell_angle_gamma  22.81480
_cell_volume       162.93945
_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 0.80044 0.80044 0.00000 1.00000
  Sm2 Sm 0.19956 0.19956 0.00000 1.00000
  Dy1 Dy 0.59574 0.59574 0.00000 1.00000
  Dy2 Dy 0.40426 0.40426 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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