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Pr4InIr

Alexandria ALEX

Alex-ID: agm003746020 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Pr4InIr
Alex-ID
agm003746020
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
367.95
ų
Cell a
6.2070
Å
Cell b
9.1626
Å
Cell c
8.2763
Å
α angle
114.70
°
β angle
100.06
°
γ angle
111.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4InIr
Pr
8.00 · 66.7%
In
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.3958
eV/atom
Corrected total energy
-66.2828
eV
Raw total energy
-66.2828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
13.6765
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Pr4InIr

Computed at

2022-04-18 14:51:44.584910

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: agm003746020).

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 agm003746020
data_agm003746020
_cell_length_a     6.20702
_cell_length_b     9.16257
_cell_length_c     8.27629
_cell_angle_alpha  114.69563
_cell_angle_beta   100.05568
_cell_angle_gamma  111.22310
_cell_volume       367.95235
_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 0.08681 0.20511 0.84835 1.00000
  Pr2 Pr 0.76825 0.71225 0.64854 1.00000
  Pr3 Pr 0.26154 0.64324 0.84835 1.00000
  Pr4 Pr 0.38029 0.93629 0.64854 1.00000
  Pr5 Pr 0.61971 0.06371 0.35146 1.00000
  Pr6 Pr 0.73846 0.35676 0.15165 1.00000
  Pr7 Pr 0.23175 0.28775 0.35146 1.00000
  Pr8 Pr 0.91319 0.79489 0.15165 1.00000
  In1 In 0.37171 0.62171 0.24342 1.00000
  In2 In 0.62829 0.37829 0.75658 1.00000
  Ir1 Ir 0.25176 0.00176 0.00353 1.00000
  Ir2 Ir 0.74824 0.99824 0.99647 1.00000
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