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K2Pr10Fe2I17

Alexandria ALEX

Alex-ID: agm009063233 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2Pr10Fe2I17
Alex-ID
agm009063233
Elements
4
Sites
31
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,314.15
ų
Cell a
11.7877
Å
Cell b
11.7877
Å
Cell c
10.0006
Å
α angle
86.54
°
β angle
86.54
°
γ angle
108.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pr10Fe2I17
K
2.00 · 6.5%
Pr
10.00 · 32.3%
Fe
2.00 · 6.5%
I
17.00 · 54.8%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-1.1605
eV/atom
Corrected total energy
-129.2972
eV
Raw total energy
-129.2972
eV

Electronic Structure

Indirect band gap
0.0001
eV
Direct band gap
0.0298
eV
DOS at Fermi level
17.0051
Total magnetisation
0.9109
μB

Additional Information

Prototype ID

A2B2C10D17_1_spg12

Decomposition

Pr12Fe2I17 KI PrI2 Fe

Computed at

2024-11-07 22:32:33.334328

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: agm009063233).

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 agm009063233
data_agm009063233
_cell_length_a     11.78772
_cell_length_b     11.78772
_cell_length_c     10.00063
_cell_angle_alpha  86.53833
_cell_angle_beta   86.53833
_cell_angle_gamma  108.05689
_cell_volume       1314.15351
_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
  K1 K 0.72142 0.27858 0.00000 1.00000
  K2 K 0.27858 0.72142 0.00000 1.00000
  Pr1 Pr 0.70827 0.00498 0.43057 1.00000
  Pr2 Pr 0.29173 0.99502 0.56943 1.00000
  Pr3 Pr 0.99502 0.29173 0.56943 1.00000
  Pr4 Pr 0.00498 0.70827 0.43057 1.00000
  Pr5 Pr 0.67342 0.67342 0.56151 1.00000
  Pr6 Pr 0.32658 0.32658 0.43849 1.00000
  Pr7 Pr 0.93456 0.93456 0.67533 1.00000
  Pr8 Pr 0.06544 0.06544 0.32467 1.00000
  Pr9 Pr 0.79702 0.79702 0.19571 1.00000
  Pr10 Pr 0.20298 0.20298 0.80429 1.00000
  Fe1 Fe 0.85870 0.85870 0.43308 1.00000
  Fe2 Fe 0.14130 0.14130 0.56692 1.00000
  I1 I 0.61917 0.95312 0.14049 1.00000
  I2 I 0.38083 0.04688 0.85951 1.00000
  I3 I 0.04688 0.38083 0.85951 1.00000
  I4 I 0.95312 0.61917 0.14049 1.00000
  I5 I 0.52691 0.18832 0.41865 1.00000
  I6 I 0.47309 0.81168 0.58135 1.00000
  I7 I 0.81168 0.47309 0.58135 1.00000
  I8 I 0.18832 0.52691 0.41865 1.00000
  I9 I 0.56673 0.56673 0.28884 1.00000
  I10 I 0.43327 0.43327 0.71116 1.00000
  I11 I 0.24662 0.90028 0.27375 1.00000
  I12 I 0.75338 0.09972 0.72625 1.00000
  I13 I 0.09972 0.75338 0.72625 1.00000
  I14 I 0.90028 0.24662 0.27375 1.00000
  I15 I 0.28198 0.28198 0.12987 1.00000
  I16 I 0.71802 0.71802 0.87013 1.00000
  I17 I 0.00000 0.00000 0.00000 1.00000
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