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SmDy2(TmRh)2

Alexandria ALEX

Alex-ID: agm019085397 · Space group: C2/m (#12)

Basic Information

Formula
SmDy2(TmRh)2
Alex-ID
agm019085397
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.25
ų
Cell a
6.2782
Å
Cell b
6.2782
Å
Cell c
8.9038
Å
α angle
65.39
°
β angle
114.61
°
γ angle
144.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2(TmRh)2
Sm
1.00 · 14.3%
Dy
2.00 · 28.6%
Tm
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.5839
eV/atom
Corrected total energy
-41.6642
eV
Raw total energy
-41.6642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7313
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

Dy5Rh2 Tm5Rh3 Sm

Computed at

2025-05-27 23:57:28

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: agm019085397).

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 agm019085397
data_agm019085397
_cell_length_a     6.27824
_cell_length_b     6.27824
_cell_length_c     8.90382
_cell_angle_alpha  65.38890
_cell_angle_beta   114.61110
_cell_angle_gamma  144.73663
_cell_volume       182.24962
_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 0.33569 0.66431 0.19773 1.00000
  Dy2 Dy 0.66431 0.33569 0.80227 1.00000
  Tm1 Tm 0.11804 0.88196 0.43185 1.00000
  Tm2 Tm 0.88196 0.11804 0.56815 1.00000
  Rh1 Rh 0.67959 0.32041 0.24569 1.00000
  Rh2 Rh 0.32041 0.67959 0.75431 1.00000
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