Navigation

HEAS Data Platform · Materials Science Database

DyIr8

Alexandria ALEX

Alex-ID: agm002335697 · Space group: I4/mmm (#139)

Basic Information

Formula
DyIr8
Alex-ID
agm002335697
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
140.39
ų
Cell a
3.9358
Å
Cell b
6.2893
Å
Cell c
6.2893
Å
α angle
84.42
°
β angle
71.73
°
γ angle
71.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyIr8
Ir
8.00 · 88.9%
Dy
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1989
eV/atom
Formation energy
-0.0720
eV/atom
Corrected total energy
-76.1394
eV
Raw total energy
-76.1394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

DyIr2 Ir

Computed at

2019-02-08 05:55:31

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: agm002335697).

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 agm002335697
data_agm002335697
_cell_length_a     3.93583
_cell_length_b     6.28932
_cell_length_c     6.28932
_cell_angle_alpha  84.41519
_cell_angle_beta   71.73423
_cell_angle_gamma  71.73423
_cell_volume       140.39000
_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
  Ir1 Ir 0.67625 0.00049 0.64698 1.00000
  Ir2 Ir 0.32375 0.99951 0.35302 1.00000
  Ir3 Ir 0.67625 0.64698 0.00049 1.00000
  Ir4 Ir 0.33586 0.66394 0.66394 1.00000
  Ir5 Ir 0.00000 0.66397 0.33603 1.00000
  Ir6 Ir 1.00000 0.33603 0.66397 1.00000
  Ir7 Ir 0.66414 0.33606 0.33606 1.00000
  Ir8 Ir 0.32375 0.35302 0.99951 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
Get direct link