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Ca8Pd4I

Alexandria ALEX

Alex-ID: agm097490709 · Space group: Pm (#6)

Basic Information

Formula
Ca8Pd4I
Alex-ID
agm097490709
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
380.11
ų
Cell a
4.1728
Å
Cell b
7.5705
Å
Cell c
12.7346
Å
α angle
70.89
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Pd4I
Ca
8.00 · 61.5%
Pd
4.00 · 30.8%
I
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1267
eV/atom
Formation energy
-0.5684
eV/atom
Corrected total energy
-45.7265
eV
Raw total energy
-45.7265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1266_spg8

Decomposition

Ca7Pd3 Ca3Pd2 CaI2

Computed at

2025-06-20 19:28:50

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: agm097490709).

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 agm097490709
data_agm097490709
_cell_length_a     4.17275
_cell_length_b     7.57045
_cell_length_c     12.73462
_cell_angle_alpha  70.88879
_cell_angle_beta   90.01050
_cell_angle_gamma  90.00595
_cell_volume       380.11002
_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
  Ca1 Ca 0.53827 0.31898 0.03964 1.00000
  Ca2 Ca 0.53838 0.71744 0.22153 1.00000
  Ca3 Ca 0.03849 0.59265 0.74591 1.00000
  Ca4 Ca 0.03854 0.07776 0.60971 1.00000
  Ca5 Ca 0.03845 0.82538 0.41863 1.00000
  Ca6 Ca 0.53840 0.21434 0.32465 1.00000
  Ca7 Ca 0.53853 0.46434 0.53999 1.00000
  Ca8 Ca 0.03829 0.82976 0.98087 1.00000
  Pd1 Pd 0.03836 0.05364 0.17555 1.00000
  Pd2 Pd 0.03839 0.45883 0.16119 1.00000
  Pd3 Pd 0.03843 0.44236 0.38961 1.00000
  Pd4 Pd 0.53849 0.82371 0.58449 1.00000
  I1 I 0.53899 0.18082 0.80821 1.00000
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