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SmDy2Ir9

Alexandria ALEX

Alex-ID: agm003539748 · Space group: R-3m (#166)

Basic Information

Formula
SmDy2Ir9
Alex-ID
agm003539748
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
215.51
ų
Cell a
5.3268
Å
Cell b
5.3268
Å
Cell c
9.2937
Å
α angle
73.35
°
β angle
73.35
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2Ir9
Sm
1.00 · 8.3%
Dy
2.00 · 16.7%
Ir
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.5815
eV/atom
Corrected total energy
-100.6580
eV
Raw total energy
-100.6580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
12.4981
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

DyIr2 Ir SmIr2

Computed at

2022-03-19 04:10:04.395136

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: agm003539748).

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 agm003539748
data_agm003539748
_cell_length_a     5.32680
_cell_length_b     5.32680
_cell_length_c     9.29371
_cell_angle_alpha  73.34662
_cell_angle_beta   73.34662
_cell_angle_gamma  60.00000
_cell_volume       215.51045
_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 0.86058 0.86058 0.41827 1.00000
  Dy2 Dy 0.13942 0.13942 0.58173 1.00000
  Ir1 Ir 0.66717 0.66717 0.99849 1.00000
  Ir2 Ir 0.33283 0.33283 0.00151 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Ir4 Ir 0.41802 0.41802 0.24689 1.00000
  Ir5 Ir 0.91707 0.41802 0.24689 1.00000
  Ir6 Ir 0.41802 0.91707 0.24689 1.00000
  Ir7 Ir 0.58198 0.58198 0.75311 1.00000
  Ir8 Ir 0.58198 0.08293 0.75311 1.00000
  Ir9 Ir 0.08293 0.58198 0.75311 1.00000
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