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Pr12Y7Zr

Alexandria ALEX

Alex-ID: agm005775057 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr12Y7Zr
Alex-ID
agm005775057
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
706.24
ų
Cell a
6.2520
Å
Cell b
11.6095
Å
Cell c
11.6095
Å
α angle
116.85
°
β angle
100.34
°
γ angle
100.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Y7Zr
Pr
12.00 · 60.0%
Y
7.00 · 35.0%
Zr
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2214
eV/atom
Formation energy
0.2166
eV/atom
Corrected total energy
-106.8642
eV
Raw total energy
-106.8642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.3181
Total magnetisation
0.5682
μB

Additional Information

Prototype ID

AB7C12_35_spg166

Decomposition

Pr PrY2 Zr

Computed at

2023-07-16 14:59:14.155355

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: agm005775057).

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 agm005775057
data_agm005775057
_cell_length_a     6.25203
_cell_length_b     11.60949
_cell_length_c     11.60949
_cell_angle_alpha  116.85054
_cell_angle_beta   100.34117
_cell_angle_gamma  100.34116
_cell_volume       706.24038
_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 0.08841 0.58767 0.17627 1.00000
  Pr2 Pr 0.08786 0.17627 0.58860 1.00000
  Pr3 Pr 0.57555 0.64594 0.00087 1.00000
  Pr4 Pr 0.42532 0.00087 0.35493 1.00000
  Pr5 Pr 0.49926 0.41140 0.58767 1.00000
  Pr6 Pr 0.07039 0.64507 0.64594 1.00000
  Pr7 Pr 0.92961 0.35493 0.35406 1.00000
  Pr8 Pr 0.50074 0.58860 0.41233 1.00000
  Pr9 Pr 0.57468 0.99913 0.64507 1.00000
  Pr10 Pr 0.42445 0.35406 0.99913 1.00000
  Pr11 Pr 0.91214 0.82373 0.41140 1.00000
  Pr12 Pr 0.91159 0.41233 0.82373 1.00000
  Y1 Y 0.11881 0.75968 0.00100 1.00000
  Y2 Y 0.88219 0.00100 0.24132 1.00000
  Y3 Y 0.64087 0.75868 0.75968 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Y5 Y 0.35913 0.24132 0.24032 1.00000
  Y6 Y 0.11781 0.99900 0.75868 1.00000
  Y7 Y 0.88119 0.24032 0.99900 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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