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Cr(PdSe3)2

Alexandria ALEX

Alex-ID: agm005689831 · Space group: C2/m (#12)

Basic Information

Formula
Cr(PdSe3)2
Alex-ID
agm005689831
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.46
ų
Cell a
3.8333
Å
Cell b
5.8637
Å
Cell c
11.2487
Å
α angle
119.71
°
β angle
90.00
°
γ angle
109.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(PdSe3)2
Cr
1.00 · 11.1%
Pd
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.3052
eV/atom
Corrected total energy
-43.6992
eV
Raw total energy
-43.6992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
2.3215
Total magnetisation
2.7458
μB

Additional Information

Prototype ID

AB2C6_1452_spg12

Decomposition

PdSe2 CrSe2

Computed at

2023-07-06 22:23:40.303258

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: agm005689831).

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 agm005689831
data_agm005689831
_cell_length_a     3.83334
_cell_length_b     5.86372
_cell_length_c     11.24868
_cell_angle_alpha  119.70934
_cell_angle_beta   90.00000
_cell_angle_gamma  109.07886
_cell_volume       203.46226
_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
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.66675 0.33350 0.82996 1.00000
  Pd2 Pd 0.33325 0.66650 0.17004 1.00000
  Se1 Se 0.98995 0.97991 0.71854 1.00000
  Se2 Se 0.65972 0.31943 0.05136 1.00000
  Se3 Se 0.34028 0.68057 0.94864 1.00000
  Se4 Se 0.67305 0.34610 0.60894 1.00000
  Se5 Se 0.32695 0.65390 0.39106 1.00000
  Se6 Se 0.01005 0.02009 0.28146 1.00000
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