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Pr4PdCI2

Alexandria ALEX

Alex-ID: agm004836764 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pr4PdCI2
Alex-ID
agm004836764
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
235.55
ų
Cell a
4.0486
Å
Cell b
7.4304
Å
Cell c
8.1595
Å
α angle
106.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4PdCI2
Pr
4.00 · 50.0%
Pd
1.00 · 12.5%
C
1.00 · 12.5%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1082
eV/atom
Formation energy
-0.6982
eV/atom
Corrected total energy
-42.2383
eV
Raw total energy
-42.2383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
7.2944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pr3CI3 Pr7Pd3 Pr2CI PrPd

Computed at

2022-07-13 11:53:10.565363

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: agm004836764).

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 agm004836764
data_agm004836764
_cell_length_a     4.04864
_cell_length_b     7.43037
_cell_length_c     8.15946
_cell_angle_alpha  106.33676
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.54968
_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
  Pr1 Pr 0.50000 0.26144 0.18317 1.00000
  Pr2 Pr 0.50000 0.73856 0.81683 1.00000
  Pr3 Pr 0.00000 0.30038 0.82107 1.00000
  Pr4 Pr 0.00000 0.69962 0.17893 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  I2 I 0.00000 0.50000 0.50000 1.00000
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