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Pr2ZnIn3

Alexandria ALEX

Alex-ID: agm016511264 · Space group: Imm2 (#44)

Basic Information

Formula
Pr2ZnIn3
Alex-ID
agm016511264
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
158.11
ų
Cell a
6.2105
Å
Cell b
6.2105
Å
Cell c
6.2105
Å
α angle
133.89
°
β angle
103.52
°
γ angle
94.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ZnIn3
Pr
2.00 · 33.3%
Zn
1.00 · 16.7%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.4423
eV/atom
Corrected total energy
-21.8090
eV
Raw total energy
-21.8090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_15_spg166

Decomposition

PrZn4 Pr3In5 PrIn3

Computed at

2025-04-13 18:15:42

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: agm016511264).

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 agm016511264
data_agm016511264
_cell_length_a     6.21047
_cell_length_b     6.21047
_cell_length_c     6.21047
_cell_angle_alpha  133.89343
_cell_angle_beta   103.51926
_cell_angle_gamma  94.18106
_cell_volume       158.11439
_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 0.74955 0.49934 0.25021 1.00000
  Pr2 Pr 0.24914 0.49934 0.74979 1.00000
  Zn1 Zn 0.67040 0.17040 0.50000 1.00000
  In1 In 0.34578 0.84578 0.50000 1.00000
  In2 In 0.82176 0.82176 0.00000 1.00000
  In3 In 0.16275 0.16275 0.00000 1.00000
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