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Pr3(ZnIn)2

Alexandria ALEX

Alex-ID: agm009472907 · Space group: R-3m (#166)

Basic Information

Formula
Pr3(ZnIn)2
Alex-ID
agm009472907
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
184.09
ų
Cell a
8.1368
Å
Cell b
8.1368
Å
Cell c
8.1368
Å
α angle
38.09
°
β angle
38.09
°
γ angle
38.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(ZnIn)2
Pr
3.00 · 42.9%
Zn
2.00 · 28.6%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2623
eV/atom
Formation energy
-0.1588
eV/atom
Corrected total energy
-23.5591
eV
Raw total energy
-23.5591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

PrZn2 PrIn

Computed at

2024-06-02 03:57:37.411787

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: agm009472907).

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 agm009472907
data_agm009472907
_cell_length_a     8.13683
_cell_length_b     8.13683
_cell_length_c     8.13683
_cell_angle_alpha  38.09261
_cell_angle_beta   38.09261
_cell_angle_gamma  38.09261
_cell_volume       184.08663
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.82541 0.82541 0.82541 1.00000
  Pr3 Pr 0.17459 0.17459 0.17459 1.00000
  Zn1 Zn 0.69627 0.69627 0.69627 1.00000
  Zn2 Zn 0.30373 0.30373 0.30373 1.00000
  In1 In 0.57115 0.57115 0.57115 1.00000
  In2 In 0.42885 0.42885 0.42885 1.00000
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