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SmDy2(ErRh2)3

Alexandria ALEX

Alex-ID: agm027587147 · Space group: C2/m (#12)

Basic Information

Formula
SmDy2(ErRh2)3
Alex-ID
agm027587147
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.60
ų
Cell a
7.6391
Å
Cell b
7.6391
Å
Cell c
8.4015
Å
α angle
56.89
°
β angle
56.89
°
γ angle
36.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2(ErRh2)3
Sm
1.00 · 8.3%
Dy
2.00 · 16.7%
Er
3.00 · 25.0%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.8812
eV/atom
Corrected total energy
-82.3030
eV
Raw total energy
-82.3030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
4.7095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Dy2ErRh3 DyEr2Rh3 SmRh

Computed at

2024-11-13 13:10:20.951850

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: agm027587147).

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 agm027587147
data_agm027587147
_cell_length_a     7.63907
_cell_length_b     7.63907
_cell_length_c     8.40146
_cell_angle_alpha  56.88733
_cell_angle_beta   56.88733
_cell_angle_gamma  36.88985
_cell_volume       240.60142
_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 0.00000 0.00000 1.00000
  Dy1 Dy 0.33271 0.33271 0.99955 1.00000
  Dy2 Dy 0.66729 0.66729 0.00045 1.00000
  Er1 Er 0.16707 0.16707 0.49855 1.00000
  Er2 Er 0.83293 0.83293 0.50145 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.91693 0.91693 0.74532 1.00000
  Rh2 Rh 0.74721 0.74721 0.25440 1.00000
  Rh3 Rh 0.08307 0.08307 0.25468 1.00000
  Rh4 Rh 0.58576 0.58576 0.74290 1.00000
  Rh5 Rh 0.25279 0.25279 0.74560 1.00000
  Rh6 Rh 0.41424 0.41424 0.25710 1.00000
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