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Sm(DyIr)2

Alexandria ALEX

Alex-ID: agm003399754 · Space group: P2_1/m (#11)

Basic Information

Formula
Sm(DyIr)2
Alex-ID
agm003399754
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
254.30
ų
Cell a
4.4155
Å
Cell b
5.5110
Å
Cell c
11.2499
Å
α angle
111.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(DyIr)2
Sm
2.00 · 20.0%
Dy
4.00 · 40.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-0.6972
eV/atom
Corrected total energy
-70.2781
eV
Raw total energy
-70.2781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_439_spg11

Decomposition

Dy5Ir3 Sm5Ir3 Dy4Ir3

Computed at

2022-02-11 23:46:31.951091

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: agm003399754).

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 agm003399754
data_agm003399754
_cell_length_a     4.41551
_cell_length_b     5.51102
_cell_length_c     11.24989
_cell_angle_alpha  111.73179
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.29754
_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 0.25000 0.80675 0.21113 1.00000
  Sm2 Sm 0.75000 0.19325 0.78887 1.00000
  Dy1 Dy 0.25000 0.77731 0.88312 1.00000
  Dy2 Dy 0.75000 0.22269 0.11688 1.00000
  Dy3 Dy 0.25000 0.28052 0.52986 1.00000
  Dy4 Dy 0.75000 0.71948 0.47014 1.00000
  Ir1 Ir 0.25000 0.86914 0.63834 1.00000
  Ir2 Ir 0.75000 0.13086 0.36166 1.00000
  Ir3 Ir 0.25000 0.32042 0.97691 1.00000
  Ir4 Ir 0.75000 0.67958 0.02309 1.00000
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