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Sm2DyTa2Rh5

Alexandria ALEX

Alex-ID: agm005143422 · Space group: P4/mbm (#127)

Basic Information

Formula
Sm2DyTa2Rh5
Alex-ID
agm005143422
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
402.14
ų
Cell a
3.7802
Å
Cell b
10.3142
Å
Cell c
10.3142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2DyTa2Rh5
Sm
4.00 · 20.0%
Dy
2.00 · 10.0%
Ta
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1844
eV/atom
Formation energy
-0.4867
eV/atom
Corrected total energy
-158.7610
eV
Raw total energy
-158.7610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

SmDy5Rh6 Sm2TaRh3 Ta3Rh TaRh2

Computed at

2022-07-15 03:09:24.971530

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: agm005143422).

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 agm005143422
data_agm005143422
_cell_length_a     3.78017
_cell_length_b     10.31418
_cell_length_c     10.31418
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       402.14358
_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 0.67741 0.17741 1.00000
  Sm2 Sm 0.00000 0.32259 0.82259 1.00000
  Sm3 Sm 0.00000 0.17741 0.32259 1.00000
  Sm4 Sm 0.00000 0.82259 0.67741 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.12020 0.62020 1.00000
  Ta2 Ta 0.00000 0.87980 0.37980 1.00000
  Ta3 Ta 0.00000 0.62020 0.87980 1.00000
  Ta4 Ta 0.00000 0.37980 0.12020 1.00000
  Rh1 Rh 0.50000 0.21622 0.06420 1.00000
  Rh2 Rh 0.50000 0.78378 0.93580 1.00000
  Rh3 Rh 0.50000 0.06420 0.78378 1.00000
  Rh4 Rh 0.50000 0.71622 0.43580 1.00000
  Rh5 Rh 0.50000 0.93580 0.21622 1.00000
  Rh6 Rh 0.50000 0.28378 0.56420 1.00000
  Rh7 Rh 0.50000 0.56420 0.71622 1.00000
  Rh8 Rh 0.50000 0.43580 0.28378 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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