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PrY3Zn

Alexandria ALEX

Alex-ID: agm005774784 · Space group: C2/m (#12)

Basic Information

Formula
PrY3Zn
Alex-ID
agm005774784
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.88
ų
Cell a
3.6798
Å
Cell b
6.3604
Å
Cell c
13.7154
Å
α angle
105.79
°
β angle
97.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY3Zn
Pr
2.00 · 20.0%
Y
6.00 · 60.0%
Zn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-0.0510
eV/atom
Corrected total energy
-51.4125
eV
Raw total energy
-51.4125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
16.2069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2678_spg12

Decomposition

PrY2 Y2Zn Pr

Computed at

2023-07-06 08:14:30.469729

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: agm005774784).

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 agm005774784
data_agm005774784
_cell_length_a     3.67983
_cell_length_b     6.36036
_cell_length_c     13.71541
_cell_angle_alpha  105.79257
_cell_angle_beta   97.70945
_cell_angle_gamma  90.00000
_cell_volume       305.87662
_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 0.77088 0.76539 0.54177 1.00000
  Pr2 Pr 0.22912 0.23461 0.45823 1.00000
  Y1 Y 0.01050 0.25457 0.02100 1.00000
  Y2 Y 0.98950 0.74543 0.97900 1.00000
  Y3 Y 0.39415 0.90916 0.78830 1.00000
  Y4 Y 0.60585 0.09084 0.21170 1.00000
  Y5 Y 0.14922 0.62032 0.29844 1.00000
  Y6 Y 0.85078 0.37968 0.70156 1.00000
  Zn1 Zn 0.56406 0.59412 0.12813 1.00000
  Zn2 Zn 0.43594 0.40588 0.87187 1.00000
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