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DyGeIrO

Alexandria ALEX

Alex-ID: agm005202048 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
DyGeIrO
Alex-ID
agm005202048
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
134.30
ų
Cell a
4.0578
Å
Cell b
4.0578
Å
Cell c
8.1565
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyGeIrO
Dy
2.00 · 25.0%
Ge
2.00 · 25.0%
Ir
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-1.9861
eV/atom
Corrected total energy
-61.9697
eV
Raw total energy
-60.5652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1421
eV
DOS at Fermi level
1.9082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

Dy4Ge6Ir7 Dy4Ge9Ir13 Ge5Ir4 Dy2O3

Computed at

2022-07-10 15:52:24.776539

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: agm005202048).

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 agm005202048
data_agm005202048
_cell_length_a     4.05783
_cell_length_b     4.05783
_cell_length_c     8.15647
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.30454
_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 0.50000 0.00000 0.62775 1.00000
  Dy2 Dy 0.00000 0.50000 0.37225 1.00000
  Ge1 Ge 0.00000 0.50000 0.82802 1.00000
  Ge2 Ge 0.50000 0.00000 0.17198 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
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