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Dy3(GeIr)4

Alexandria ALEX

Alex-ID: agm002215519 · Space group: Immm (#71)

Basic Information

Formula
Dy3(GeIr)4
Alex-ID
agm002215519
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
212.50
ų
Cell a
4.0270
Å
Cell b
4.2068
Å
Cell c
12.8861
Å
α angle
99.58
°
β angle
99.06
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(GeIr)4
Ge
4.00 · 36.4%
Ir
4.00 · 36.4%
Dy
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.8145
eV/atom
Corrected total energy
-76.6836
eV
Raw total energy
-76.6836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Dy4Ge6Ir7 DyGeIr DyGe2Ir

Computed at

2018-11-29 00:18:43

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: agm002215519).

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 agm002215519
data_agm002215519
_cell_length_a     4.02699
_cell_length_b     4.20676
_cell_length_c     12.88606
_cell_angle_alpha  99.57772
_cell_angle_beta   99.05692
_cell_angle_gamma  89.97814
_cell_volume       212.49603
_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
  Ge1 Ge 0.45309 0.45101 0.90230 1.00000
  Ge2 Ge 0.54690 0.54898 0.09770 1.00000
  Ge3 Ge 0.69396 0.19341 0.38887 1.00000
  Ge4 Ge 0.30602 0.80660 0.61113 1.00000
  Ir1 Ir 0.40246 0.90130 0.80521 1.00000
  Ir2 Ir 0.74942 0.74945 0.49887 1.00000
  Ir3 Ir 0.25056 0.25056 0.50113 1.00000
  Ir4 Ir 0.59752 0.09869 0.19478 1.00000
  Dy1 Dy 0.85578 0.35594 0.70899 1.00000
  Dy2 Dy 0.14421 0.64407 0.29101 1.00000
  Dy3 Dy 0.99999 1.00000 0.00000 1.00000
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