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Pr4RuI4

Alexandria ALEX

Alex-ID: agm014603554 · Space group: C2/m (#12)

Basic Information

Formula
Pr4RuI4
Alex-ID
agm014603554
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.55
ų
Cell a
8.3347
Å
Cell b
8.3347
Å
Cell c
11.6827
Å
α angle
57.98
°
β angle
57.98
°
γ angle
29.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4RuI4
Pr
4.00 · 44.4%
Ru
1.00 · 11.1%
I
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.9861
eV/atom
Corrected total energy
-43.4870
eV
Raw total energy
-43.4870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1234
eV
DOS at Fermi level
5.5230
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C4_31_spg12

Decomposition

Pr3RuI3 Pr PrI2

Computed at

2024-10-02 02:44:55.069583

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: agm014603554).

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 agm014603554
data_agm014603554
_cell_length_a     8.33469
_cell_length_b     8.33469
_cell_length_c     11.68270
_cell_angle_alpha  57.98126
_cell_angle_beta   57.98126
_cell_angle_gamma  29.33372
_cell_volume       332.55375
_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 0.32579 0.32579 0.26024 1.00000
  Pr2 Pr 0.67421 0.67421 0.73976 1.00000
  Pr3 Pr 0.92544 0.92544 0.92103 1.00000
  Pr4 Pr 0.07456 0.07456 0.07897 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  I1 I 0.69048 0.69048 0.20134 1.00000
  I2 I 0.89235 0.89235 0.41596 1.00000
  I3 I 0.30952 0.30952 0.79866 1.00000
  I4 I 0.10765 0.10765 0.58404 1.00000
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