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YGeIr2

Alexandria ALEX

Alex-ID: agm002278221 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
YGeIr2
Alex-ID
agm002278221
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
141.89
ų
Cell a
3.9740
Å
Cell b
5.4301
Å
Cell c
7.0656
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YGeIr2
Y
2.00 · 25.0%
Ge
2.00 · 25.0%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1924
eV/atom
Formation energy
-0.6162
eV/atom
Corrected total energy
-62.5343
eV
Raw total energy
-62.5343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Y4Ge6Ir7 Y4Ge9Ir13 YIr2

Computed at

2018-09-25 11:19:13

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: agm002278221).

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 agm002278221
data_agm002278221
_cell_length_a     3.97400
_cell_length_b     5.43008
_cell_length_c     7.06558
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.46439
_cell_volume       141.89441
_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
  Y1 Y 0.94026 0.88095 0.25000 1.00000
  Y2 Y 0.05974 0.11905 0.75000 1.00000
  Ge1 Ge 0.22563 0.45150 0.25000 1.00000
  Ge2 Ge 0.77437 0.54850 0.75000 1.00000
  Ir1 Ir 0.36673 0.73350 0.54872 1.00000
  Ir2 Ir 0.63327 0.26650 0.45128 1.00000
  Ir3 Ir 0.63327 0.26650 0.04872 1.00000
  Ir4 Ir 0.36673 0.73350 0.95128 1.00000
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