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Sm2Dy5Th6

Alexandria ALEX

Alex-ID: agm005667202 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Sm2Dy5Th6
Alex-ID
agm005667202
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
857.21
ų
Cell a
3.5295
Å
Cell b
11.8314
Å
Cell c
20.5278
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy5Th6
Sm
4.00 · 15.4%
Dy
10.00 · 38.5%
Th
12.00 · 46.2%

Energy & Stability

Energy above hull
0.1621
eV/atom
Formation energy
0.1495
eV/atom
Corrected total energy
-150.1127
eV
Raw total energy
-150.1127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
41.2990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

DyTh DyTh3 Sm

Computed at

2023-06-20 22:11:27.733176

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: agm005667202).

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 agm005667202
data_agm005667202
_cell_length_a     3.52946
_cell_length_b     11.83136
_cell_length_c     20.52780
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       857.20674
_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 0.00000 0.32443 0.27412 1.00000
  Sm2 Sm 0.00000 0.67557 0.72588 1.00000
  Sm3 Sm 0.00000 0.82443 0.22588 1.00000
  Sm4 Sm 0.00000 0.17557 0.77412 1.00000
  Dy1 Dy 0.50000 0.29483 0.43743 1.00000
  Dy2 Dy 0.50000 0.70517 0.56257 1.00000
  Dy3 Dy 0.50000 0.79483 0.06257 1.00000
  Dy4 Dy 0.50000 0.20517 0.93743 1.00000
  Dy5 Dy 0.50000 0.58244 0.28115 1.00000
  Dy6 Dy 0.50000 0.41756 0.71885 1.00000
  Dy7 Dy 0.50000 0.08244 0.21885 1.00000
  Dy8 Dy 0.50000 0.91756 0.78115 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.05749 0.36024 1.00000
  Th2 Th 0.00000 0.94251 0.63976 1.00000
  Th3 Th 0.00000 0.55749 0.13976 1.00000
  Th4 Th 0.00000 0.44251 0.86024 1.00000
  Th5 Th 0.50000 0.30248 0.11714 1.00000
  Th6 Th 0.50000 0.69752 0.88286 1.00000
  Th7 Th 0.50000 0.80248 0.38286 1.00000
  Th8 Th 0.50000 0.19752 0.61714 1.00000
  Th9 Th 0.00000 0.56635 0.42966 1.00000
  Th10 Th 0.00000 0.43365 0.57034 1.00000
  Th11 Th 0.00000 0.06635 0.07034 1.00000
  Th12 Th 0.00000 0.93365 0.92966 1.00000
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