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Ho7PdI12

Alexandria ALEX

Alex-ID: agm005807963 · Space group: R-3 (#148)

Basic Information

Formula
Ho7PdI12
Alex-ID
agm005807963
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
758.49
ų
Cell a
9.7287
Å
Cell b
9.7287
Å
Cell c
9.7287
Å
α angle
107.39
°
β angle
107.39
°
γ angle
107.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho7PdI12
Ho
7.00 · 35.0%
Pd
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-1.1905
eV/atom
Corrected total energy
-79.6533
eV
Raw total energy
-79.6533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1125
eV
DOS at Fermi level
5.2907
Total magnetisation
0.5709
μB

Additional Information

Prototype ID

AB7C12_48_spg148

Decomposition

Ho3Pd HoI3

Computed at

2023-07-16 04:35:51.218281

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: agm005807963).

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 agm005807963
data_agm005807963
_cell_length_a     9.72869
_cell_length_b     9.72868
_cell_length_c     9.72869
_cell_angle_alpha  107.39224
_cell_angle_beta   107.39224
_cell_angle_gamma  107.39223
_cell_volume       758.49132
_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
  Ho1 Ho 0.96918 0.69657 0.89860 1.00000
  Ho2 Ho 0.30343 0.10140 0.03082 1.00000
  Ho3 Ho 0.10140 0.03082 0.30343 1.00000
  Ho4 Ho 0.50000 0.50000 0.50000 1.00000
  Ho5 Ho 0.89860 0.96918 0.69657 1.00000
  Ho6 Ho 0.69657 0.89860 0.96918 1.00000
  Ho7 Ho 0.03082 0.30343 0.10140 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92642 0.32297 0.77614 1.00000
  I2 I 0.67703 0.22386 0.07358 1.00000
  I3 I 0.46974 0.15920 0.39113 1.00000
  I4 I 0.84080 0.60887 0.53026 1.00000
  I5 I 0.22386 0.07358 0.67703 1.00000
  I6 I 0.60887 0.53026 0.84080 1.00000
  I7 I 0.39113 0.46974 0.15920 1.00000
  I8 I 0.77614 0.92642 0.32297 1.00000
  I9 I 0.15920 0.39113 0.46974 1.00000
  I10 I 0.53026 0.84080 0.60887 1.00000
  I11 I 0.32297 0.77614 0.92642 1.00000
  I12 I 0.07358 0.67703 0.22386 1.00000
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