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Pr9Y4Zn11

Alexandria ALEX

Alex-ID: agm005720596 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pr9Y4Zn11
Alex-ID
agm005720596
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
612.03
ų
Cell a
3.5558
Å
Cell b
13.5517
Å
Cell c
13.5517
Å
α angle
110.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr9Y4Zn11
Pr
9.00 · 37.5%
Y
4.00 · 16.7%
Zn
11.00 · 45.8%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.2251
eV/atom
Corrected total energy
-88.3703
eV
Raw total energy
-88.3703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
22.8921
Total magnetisation
0.3409
μB

Additional Information

Prototype ID

A4B9C11_7_spg65

Decomposition

Pr4Zn3 Pr5YZn6 YZn

Computed at

2023-07-11 15:43:57.547862

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: agm005720596).

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 agm005720596
data_agm005720596
_cell_length_a     3.55583
_cell_length_b     13.55172
_cell_length_c     13.55172
_cell_angle_alpha  110.40979
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       612.02929
_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 0.50000 0.62751 0.14195 1.00000
  Pr2 Pr 0.50000 0.37249 0.85805 1.00000
  Pr3 Pr 0.50000 0.14195 0.62751 1.00000
  Pr4 Pr 0.50000 0.85805 0.37249 1.00000
  Pr5 Pr 0.50000 0.79331 0.96391 1.00000
  Pr6 Pr 0.50000 0.20669 0.03609 1.00000
  Pr7 Pr 0.50000 0.96391 0.79331 1.00000
  Pr8 Pr 0.50000 0.03609 0.20669 1.00000
  Pr9 Pr 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.56339 0.74947 1.00000
  Y2 Y 0.50000 0.43661 0.25053 1.00000
  Y3 Y 0.50000 0.74947 0.56339 1.00000
  Y4 Y 0.50000 0.25053 0.43661 1.00000
  Zn1 Zn 0.00000 0.58219 0.93938 1.00000
  Zn2 Zn 0.00000 0.41781 0.06062 1.00000
  Zn3 Zn 0.00000 0.93938 0.58219 1.00000
  Zn4 Zn 0.00000 0.06062 0.41781 1.00000
  Zn5 Zn 0.00000 0.63497 0.36503 1.00000
  Zn6 Zn 0.00000 0.36503 0.63497 1.00000
  Zn7 Zn 0.00000 0.83257 0.16743 1.00000
  Zn8 Zn 0.00000 0.16743 0.83257 1.00000
  Zn9 Zn 0.00000 0.00000 0.00000 1.00000
  Zn10 Zn 0.00000 0.74671 0.74671 1.00000
  Zn11 Zn 0.00000 0.25329 0.25329 1.00000
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