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DyMnSi2Ir

Alexandria ALEX

Alex-ID: agm045164526 · Space group: I-4m2 (#119)

Basic Information

Formula
DyMnSi2Ir
Alex-ID
agm045164526
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
81.10
ų
Cell a
5.8213
Å
Cell b
5.8213
Å
Cell c
5.8213
Å
α angle
139.91
°
β angle
139.91
°
γ angle
58.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMnSi2Ir
Dy
1.00 · 20.0%
Mn
1.00 · 20.0%
Si
2.00 · 40.0%
Ir
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.8501
eV/atom
Corrected total energy
-37.7308
eV
Raw total energy
-37.7308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
3.7091
Total magnetisation
2.4191
μB

Additional Information

Prototype ID

ABCD2_145_spg1

Decomposition

Dy(SiIr)2 Dy(MnSi)2

Computed at

2024-11-01 06:38:26.143618

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: agm045164526).

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 agm045164526
data_agm045164526
_cell_length_a     5.82126
_cell_length_b     5.82126
_cell_length_c     5.82126
_cell_angle_alpha  139.90568
_cell_angle_beta   139.90568
_cell_angle_gamma  57.99654
_cell_volume       81.09661
_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 0.75000 0.25000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.36839 0.86839 0.50000 1.00000
  Si2 Si 0.13161 0.63161 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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