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HEAS Data Platform · Materials Science Database

Y7PdI12

Alexandria ALEX

Alex-ID: agm005805474 · Space group: R-3 (#148)

Basic Information

Formula
Y7PdI12
Alex-ID
agm005805474
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
767.05
ų
Cell a
9.7714
Å
Cell b
9.7714
Å
Cell c
9.7714
Å
α angle
107.46
°
β angle
107.46
°
γ angle
107.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y7PdI12
Y
7.00 · 35.0%
Pd
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-1.2225
eV/atom
Corrected total energy
-93.4859
eV
Raw total energy
-93.4859
eV

Electronic Structure

Indirect band gap
0.0226
eV
Direct band gap
0.1861
eV
DOS at Fermi level
3.5380
Total magnetisation
0.8446
μB

Additional Information

Prototype ID

AB7C12_48_spg148

Decomposition

Y3Pd YI3

Computed at

2023-07-16 12:26:58.776920

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: agm005805474).

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 agm005805474
data_agm005805474
_cell_length_a     9.77138
_cell_length_b     9.77138
_cell_length_c     9.77138
_cell_angle_alpha  107.45875
_cell_angle_beta   107.45876
_cell_angle_gamma  107.45875
_cell_volume       767.05475
_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 0.96830 0.69399 0.89710 1.00000
  Y2 Y 0.30601 0.10290 0.03170 1.00000
  Y3 Y 0.10290 0.03170 0.30601 1.00000
  Y4 Y 0.50000 0.50000 0.50000 1.00000
  Y5 Y 0.89710 0.96830 0.69399 1.00000
  Y6 Y 0.69399 0.89710 0.96830 1.00000
  Y7 Y 0.03170 0.30601 0.10290 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92561 0.32145 0.77565 1.00000
  I2 I 0.67855 0.22435 0.07439 1.00000
  I3 I 0.47028 0.15792 0.39075 1.00000
  I4 I 0.84208 0.60925 0.52972 1.00000
  I5 I 0.22435 0.07439 0.67855 1.00000
  I6 I 0.60925 0.52972 0.84208 1.00000
  I7 I 0.39075 0.47028 0.15792 1.00000
  I8 I 0.77565 0.92561 0.32145 1.00000
  I9 I 0.15792 0.39075 0.47028 1.00000
  I10 I 0.52972 0.84208 0.60925 1.00000
  I11 I 0.32145 0.77565 0.92561 1.00000
  I12 I 0.07439 0.67855 0.22435 1.00000
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