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Y6Ir2PbSe3

Alexandria ALEX

Alex-ID: agm004599686 · Space group: C2/m (#12)

Basic Information

Formula
Y6Ir2PbSe3
Alex-ID
agm004599686
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.40
ų
Cell a
4.0424
Å
Cell b
8.5973
Å
Cell c
9.7252
Å
α angle
112.00
°
β angle
102.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Ir2PbSe3
Y
6.00 · 50.0%
Ir
2.00 · 16.7%
Pb
1.00 · 8.3%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
-1.1988
eV/atom
Corrected total energy
-85.0661
eV
Raw total energy
-85.0661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0754
eV
DOS at Fermi level
4.1786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_196_spg12

Decomposition

Y6IrSe5 Y4Ir3 Y5Pb3Se YIr2

Computed at

2022-06-29 07:15:08.330549

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: agm004599686).

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 agm004599686
data_agm004599686
_cell_length_a     4.04241
_cell_length_b     8.59734
_cell_length_c     9.72518
_cell_angle_alpha  112.00345
_cell_angle_beta   101.99534
_cell_angle_gamma  90.00000
_cell_volume       305.39539
_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 0.32418 0.91123 0.64836 1.00000
  Y2 Y 0.68230 0.54419 0.36461 1.00000
  Y3 Y 0.67582 0.08877 0.35164 1.00000
  Y4 Y 0.99670 0.26899 0.99340 1.00000
  Y5 Y 0.00330 0.73101 0.00660 1.00000
  Y6 Y 0.31770 0.45581 0.63539 1.00000
  Ir1 Ir 0.84716 0.70724 0.69431 1.00000
  Ir2 Ir 0.15284 0.29276 0.30569 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83500 0.18394 0.67000 1.00000
  Se3 Se 0.16500 0.81606 0.33000 1.00000
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