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Pr3AuI3

Alexandria ALEX

Alex-ID: agm044229092 · Space group: I4_132 (#214)

Alexandria Database API

Basic Information

Formula
Pr3AuI3
Alex-ID
agm044229092
Elements
3
Sites
28
Space group
I4_132 (#214)
Crystal system
cubic
Volume
1,033.05
ų
Cell a
11.0301
Å
Cell b
11.0301
Å
Cell c
11.0301
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3AuI3
Pr
12.00 · 42.9%
Au
4.00 · 14.3%
I
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0911
eV/atom
Corrected total energy
-119.6144
eV
Raw total energy
-119.6144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
25.3601
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C3_79_spg214

Decomposition

Pr2Au PrAu PrI2

Computed at

2024-12-10 23:27:37

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: agm044229092).

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 agm044229092
data_agm044229092
_cell_length_a     11.03013
_cell_length_b     11.03013
_cell_length_c     11.03013
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1033.04704
_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 0.26603 0.75000 0.23397 1.00000
  Pr2 Pr 0.01603 0.03206 0.26603 1.00000
  Pr3 Pr 0.23397 0.46794 0.48397 1.00000
  Pr4 Pr 0.75000 0.01603 0.48397 1.00000
  Pr5 Pr 0.46794 0.48397 0.23397 1.00000
  Pr6 Pr 0.48397 0.75000 0.01603 1.00000
  Pr7 Pr 0.75000 0.23397 0.26603 1.00000
  Pr8 Pr 0.03206 0.26603 0.01603 1.00000
  Pr9 Pr 0.48397 0.23397 0.46794 1.00000
  Pr10 Pr 0.23397 0.26603 0.75000 1.00000
  Pr11 Pr 0.26603 0.01603 0.03206 1.00000
  Pr12 Pr 0.01603 0.48397 0.75000 1.00000
  Au1 Au 0.50000 0.00000 0.25000 1.00000
  Au2 Au 0.25000 0.25000 0.25000 1.00000
  Au3 Au 0.00000 0.25000 0.50000 1.00000
  Au4 Au 0.25000 0.50000 0.00000 1.00000
  I1 I 0.99238 0.98475 0.74238 1.00000
  I2 I 0.74238 0.25000 0.75762 1.00000
  I3 I 0.50762 0.25000 0.99238 1.00000
  I4 I 0.51525 0.50762 0.75762 1.00000
  I5 I 0.25000 0.75762 0.74238 1.00000
  I6 I 0.75762 0.51525 0.50762 1.00000
  I7 I 0.25000 0.99238 0.50762 1.00000
  I8 I 0.98475 0.74238 0.99238 1.00000
  I9 I 0.99238 0.50762 0.25000 1.00000
  I10 I 0.74238 0.99238 0.98475 1.00000
  I11 I 0.75762 0.74238 0.25000 1.00000
  I12 I 0.50762 0.75762 0.51525 1.00000
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