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Pr3(Zn2In)2

Alexandria ALEX

Alex-ID: agm003339737 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(Zn2In)2
Alex-ID
agm003339737
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.40
ų
Cell a
4.7265
Å
Cell b
6.0273
Å
Cell c
9.0386
Å
α angle
110.87
°
β angle
90.00
°
γ angle
113.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Zn2In)2
Pr
3.00 · 33.3%
Zn
4.00 · 44.4%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.3968
eV/atom
Corrected total energy
-28.5756
eV
Raw total energy
-28.5755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.7616
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

PrZn2 PrZnIn

Computed at

2022-01-30 07:51:40.947285

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: agm003339737).

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 agm003339737
data_agm003339737
_cell_length_a     4.72655
_cell_length_b     6.02731
_cell_length_c     9.03858
_cell_angle_alpha  110.86603
_cell_angle_beta   90.00000
_cell_angle_gamma  113.08488
_cell_volume       218.39912
_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 0.66344 0.32687 0.67397 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.33656 0.67313 0.32603 1.00000
  Zn1 Zn 0.71526 0.43052 0.03938 1.00000
  Zn2 Zn 0.28474 0.56948 0.96062 1.00000
  Zn3 Zn 0.92850 0.85700 0.58657 1.00000
  Zn4 Zn 0.07150 0.14300 0.41343 1.00000
  In1 In 0.61727 0.23454 0.28204 1.00000
  In2 In 0.38273 0.76546 0.71796 1.00000
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