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Y4Ir2Pb

Alexandria ALEX

Alex-ID: agm003458367 · Space group: I4_1/amd (#141)

Basic Information

Formula
Y4Ir2Pb
Alex-ID
agm003458367
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
400.37
ų
Cell a
8.0367
Å
Cell b
8.0368
Å
Cell c
8.0476
Å
α angle
109.53
°
β angle
109.53
°
γ angle
109.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Ir2Pb
Y
8.00 · 57.1%
Ir
4.00 · 28.6%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2251
eV/atom
Formation energy
-0.4969
eV/atom
Corrected total energy
-101.5219
eV
Raw total energy
-101.5219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
10.9257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_191_spg122

Decomposition

Y4Ir3 Y5IrPb3 Y5Ir3

Computed at

2022-02-20 05:37:06.985015

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: agm003458367).

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 agm003458367
data_agm003458367
_cell_length_a     8.03673
_cell_length_b     8.03680
_cell_length_c     8.04760
_cell_angle_alpha  109.53423
_cell_angle_beta   109.52757
_cell_angle_gamma  109.30389
_cell_volume       400.37078
_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 0.91110 0.22979 0.31974 1.00000
  Y2 Y 0.33921 0.52027 0.18053 1.00000
  Y3 Y 0.91006 0.59138 0.68032 1.00000
  Y4 Y 0.77018 0.08920 0.68056 1.00000
  Y5 Y 0.40864 0.08963 0.31937 1.00000
  Y6 Y 0.33972 0.15867 0.81940 1.00000
  Y7 Y 0.47974 0.66101 0.81972 1.00000
  Y8 Y 0.84133 0.66004 0.18035 1.00000
  Ir1 Ir 0.62488 0.37502 0.74984 1.00000
  Ir2 Ir 0.62518 0.87503 0.25016 1.00000
  Ir3 Ir 0.62498 0.37483 0.24986 1.00000
  Ir4 Ir 0.12495 0.37512 0.75013 1.00000
  Pb1 Pb 0.24990 0.74984 0.50001 1.00000
  Pb2 Pb 0.00010 0.00017 1.00000 1.00000
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