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Sm2Dy2Er5

Alexandria ALEX

Alex-ID: agm009075048 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Dy2Er5
Alex-ID
agm009075048
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.88
ų
Cell a
7.8929
Å
Cell b
7.8929
Å
Cell c
10.6337
Å
α angle
77.00
°
β angle
77.00
°
γ angle
25.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy2Er5
Sm
2.00 · 22.2%
Dy
2.00 · 22.2%
Er
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
0.0161
eV/atom
Corrected total energy
-41.3239
eV
Raw total energy
-41.3239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6247
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C5_984_spg2

Decomposition

Sm3(DyEr2)2 Sm2DyEr6 SmDy5

Computed at

2024-05-10 15:12:23.929999

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: agm009075048).

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 agm009075048
data_agm009075048
_cell_length_a     7.89295
_cell_length_b     7.89295
_cell_length_c     10.63370
_cell_angle_alpha  76.99850
_cell_angle_beta   76.99850
_cell_angle_gamma  25.93315
_cell_volume       281.88438
_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 0.66667 0.66667 0.77804 1.00000
  Sm2 Sm 0.33333 0.33333 0.22196 1.00000
  Dy1 Dy 0.00008 0.00008 0.66618 1.00000
  Dy2 Dy 0.99992 0.99992 0.33382 1.00000
  Er1 Er 0.66671 0.66671 0.11120 1.00000
  Er2 Er 0.33329 0.33329 0.88880 1.00000
  Er3 Er 0.66632 0.66632 0.44415 1.00000
  Er4 Er 0.33368 0.33368 0.55585 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
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