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Dy2Tm2SiIr4

Alexandria ALEX

Alex-ID: agm004567321 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Dy2Tm2SiIr4
Alex-ID
agm004567321
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
180.91
ų
Cell a
6.3302
Å
Cell b
6.3302
Å
Cell c
6.3302
Å
α angle
91.01
°
β angle
119.42
°
γ angle
119.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Tm2SiIr4
Dy
2.00 · 22.2%
Tm
2.00 · 22.2%
Si
1.00 · 11.1%
Ir
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4042
eV/atom
Formation energy
-0.5567
eV/atom
Corrected total energy
-64.0280
eV
Raw total energy
-64.0279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
4.4077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

DyTm2Ir3 Dy3Si2Ir3 TmIr

Computed at

2022-06-19 20:46:55.328879

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: agm004567321).

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 agm004567321
data_agm004567321
_cell_length_a     6.33021
_cell_length_b     6.33021
_cell_length_c     6.33021
_cell_angle_alpha  91.00628
_cell_angle_beta   119.42073
_cell_angle_gamma  119.42073
_cell_volume       180.90590
_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 0.00000 0.69131 0.69131 1.00000
  Dy2 Dy 1.00000 0.30869 0.30869 1.00000
  Tm1 Tm 0.50000 0.75000 0.25000 1.00000
  Tm2 Tm 0.50000 0.25000 0.75000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.74525 0.25475 1.00000
  Ir2 Ir 0.49050 0.74525 0.74525 1.00000
  Ir3 Ir 0.00000 0.25475 0.74525 1.00000
  Ir4 Ir 0.50950 0.25475 0.25475 1.00000
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