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PdSe2I

Alexandria ALEX

Alex-ID: agm003143753 · Space group: Cm (#8)

Basic Information

Formula
PdSe2I
Alex-ID
agm003143753
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
255.01
ų
Cell a
6.6088
Å
Cell b
10.4086
Å
Cell c
3.8118
Å
α angle
100.55
°
β angle
90.00
°
γ angle
98.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdSe2I
I
2.00 · 25.0%
Pd
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.1709
eV/atom
Corrected total energy
-28.8153
eV
Raw total energy
-28.8153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0320
eV
DOS at Fermi level
1.7953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2110_spg8

Decomposition

PdSeI PdSe2 SeI3

Computed at

2015-06-29 08:35:25

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: agm003143753).

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 agm003143753
data_agm003143753
_cell_length_a     6.60876
_cell_length_b     10.40862
_cell_length_c     3.81183
_cell_angle_alpha  100.55065
_cell_angle_beta   89.99531
_cell_angle_gamma  98.26293
_cell_volume       255.00623
_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
  I1 I 0.21479 0.57359 0.65560 1.00000
  I2 I 0.71500 0.33331 0.03554 1.00000
  Pd1 Pd 0.41157 0.72325 0.23043 1.00000
  Pd2 Pd 0.65527 0.06364 0.90049 1.00000
  Se1 Se 0.91515 0.08300 0.41007 1.00000
  Se2 Se 0.62530 0.81785 0.77767 1.00000
  Se3 Se 0.13785 0.90931 0.32321 1.00000
  Se4 Se 0.40569 0.09040 0.41385 1.00000
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