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Dy2MgIr9

Alexandria ALEX

Alex-ID: agm003539643 · Space group: R-3m (#166)

Basic Information

Formula
Dy2MgIr9
Alex-ID
agm003539643
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
211.55
ų
Cell a
5.2656
Å
Cell b
5.2656
Å
Cell c
9.3199
Å
α angle
73.59
°
β angle
73.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2MgIr9
Dy
2.00 · 16.7%
Mg
1.00 · 8.3%
Ir
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
-0.3764
eV/atom
Corrected total energy
-95.0678
eV
Raw total energy
-95.0678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

MgIr7 MgIr3 DyIr2

Computed at

2022-03-18 23:13:54.737110

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: agm003539643).

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 agm003539643
data_agm003539643
_cell_length_a     5.26565
_cell_length_b     5.26565
_cell_length_c     9.31990
_cell_angle_alpha  73.59083
_cell_angle_beta   73.59083
_cell_angle_gamma  60.00000
_cell_volume       211.55144
_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
  Dy1 Dy 0.86268 0.86268 0.41197 1.00000
  Dy2 Dy 0.13732 0.13732 0.58803 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.66696 0.66696 0.99911 1.00000
  Ir2 Ir 0.33304 0.33304 0.00089 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Ir4 Ir 0.41790 0.41790 0.24658 1.00000
  Ir5 Ir 0.91762 0.41790 0.24658 1.00000
  Ir6 Ir 0.41790 0.91762 0.24658 1.00000
  Ir7 Ir 0.58210 0.58210 0.75342 1.00000
  Ir8 Ir 0.58210 0.08238 0.75342 1.00000
  Ir9 Ir 0.08238 0.58210 0.75342 1.00000
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