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Pr6Ni2IrI3

Alexandria ALEX

Alex-ID: agm034528682 · Space group: C2/m (#12)

Basic Information

Formula
Pr6Ni2IrI3
Alex-ID
agm034528682
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.75
ų
Cell a
10.3855
Å
Cell b
10.3855
Å
Cell c
9.4926
Å
α angle
67.66
°
β angle
112.34
°
γ angle
156.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Ni2IrI3
Pr
6.00 · 50.0%
Ni
2.00 · 16.7%
Ir
1.00 · 8.3%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.7604
eV/atom
Corrected total energy
-62.9074
eV
Raw total energy
-62.9074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
7.3698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Pr3IrI3 Pr2Ni2I Pr2IrI Pr

Computed at

2025-02-27 13:17:17

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: agm034528682).

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 agm034528682
data_agm034528682
_cell_length_a     10.38546
_cell_length_b     10.38546
_cell_length_c     9.49258
_cell_angle_alpha  67.65738
_cell_angle_beta   112.34262
_cell_angle_gamma  156.66535
_cell_volume       373.74825
_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 0.65254 0.34746 0.12430 1.00000
  Pr2 Pr 0.31927 0.68073 0.45491 1.00000
  Pr3 Pr 0.34746 0.65254 0.87570 1.00000
  Pr4 Pr 0.98581 0.01419 0.78561 1.00000
  Pr5 Pr 0.01419 0.98581 0.21439 1.00000
  Pr6 Pr 0.68073 0.31927 0.54509 1.00000
  Ni1 Ni 0.16811 0.83189 0.33718 1.00000
  Ni2 Ni 0.83189 0.16811 0.66282 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  I2 I 0.16732 0.83268 0.83133 1.00000
  I3 I 0.83268 0.16732 0.16867 1.00000
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