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Sm2DyEr5Th

Alexandria ALEX

Alex-ID: agm005166599 · Space group: I4/mcm (#140)

Basic Information

Formula
Sm2DyEr5Th
Alex-ID
agm005166599
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
572.84
ų
Cell a
8.6917
Å
Cell b
8.6917
Å
Cell c
9.7607
Å
α angle
116.44
°
β angle
116.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2DyEr5Th
Sm
4.00 · 22.2%
Dy
2.00 · 11.1%
Er
10.00 · 55.6%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3116
eV/atom
Formation energy
0.3024
eV/atom
Corrected total energy
-83.1319
eV
Raw total energy
-83.1319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0440
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Sm3(DyEr2)2 Sm2DyEr6 Sm Er2Th

Computed at

2023-01-19 13:52:08.064250

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: agm005166599).

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 agm005166599
data_agm005166599
_cell_length_a     8.69168
_cell_length_b     8.69168
_cell_length_c     9.76071
_cell_angle_alpha  116.43856
_cell_angle_beta   116.43856
_cell_angle_gamma  90.00000
_cell_volume       572.84499
_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 0.11521 0.38479 0.00000 1.00000
  Sm2 Sm 0.61521 0.11521 0.00000 1.00000
  Sm3 Sm 0.38479 0.88479 1.00000 1.00000
  Sm4 Sm 0.88479 0.61521 0.00000 1.00000
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.92627 0.42627 0.27652 1.00000
  Er2 Er 0.64975 0.14975 0.72348 1.00000
  Er3 Er 0.07373 0.57373 0.72348 1.00000
  Er4 Er 0.14975 0.07373 0.72348 1.00000
  Er5 Er 0.57373 0.64975 0.72348 1.00000
  Er6 Er 0.85025 0.92627 0.27652 1.00000
  Er7 Er 0.42627 0.35025 0.27652 1.00000
  Er8 Er 0.35025 0.85025 0.27652 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.25000 0.25000 0.50000 1.00000
  Th2 Th 0.75000 0.75000 0.50000 1.00000
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