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Sm3(Dy2Er)2

Alexandria ALEX

Alex-ID: agm035403265 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(Dy2Er)2
Alex-ID
agm035403265
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.79
ų
Cell a
9.4985
Å
Cell b
9.4985
Å
Cell c
9.5424
Å
α angle
64.79
°
β angle
115.21
°
γ angle
158.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(Dy2Er)2
Sm
3.00 · 33.3%
Dy
4.00 · 44.4%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.0045
eV/atom
Corrected total energy
-41.7520
eV
Raw total energy
-41.7520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_453_spg12

Decomposition

Sm3(DyEr2)2 Sm3Dy5 SmDy5

Computed at

2024-12-06 06:50:47

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: agm035403265).

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 agm035403265
data_agm035403265
_cell_length_a     9.49855
_cell_length_b     9.49855
_cell_length_c     9.54245
_cell_angle_alpha  64.79320
_cell_angle_beta   115.20680
_cell_angle_gamma  158.22433
_cell_volume       287.78686
_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 0.33320 0.66680 0.00056 1.00000
  Sm2 Sm 0.66680 0.33320 0.99944 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.81414 0.18586 0.66454 1.00000
  Dy2 Dy 0.18586 0.81414 0.33546 1.00000
  Dy3 Dy 0.51907 0.48093 0.33628 1.00000
  Dy4 Dy 0.48093 0.51907 0.66372 1.00000
  Er1 Er 0.85240 0.14760 0.33548 1.00000
  Er2 Er 0.14760 0.85240 0.66452 1.00000
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