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Pr3Zr

Alexandria ALEX

Alex-ID: agm005496337 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pr3Zr
Alex-ID
agm005496337
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
260.85
ų
Cell a
7.2267
Å
Cell b
7.2267
Å
Cell c
5.7674
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Zr
Pr
6.00 · 75.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1642
eV/atom
Formation energy
0.1642
eV/atom
Corrected total energy
-44.4867
eV
Raw total energy
-44.4867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0347
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Zr Pr

Computed at

2023-03-19 05:19:01.267342

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: agm005496337).

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 agm005496337
data_agm005496337
_cell_length_a     7.22670
_cell_length_b     7.22670
_cell_length_c     5.76738
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       260.84912
_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 0.17255 0.34509 0.25000 1.00000
  Pr2 Pr 0.65491 0.82745 0.25000 1.00000
  Pr3 Pr 0.17255 0.82745 0.25000 1.00000
  Pr4 Pr 0.82745 0.65491 0.75000 1.00000
  Pr5 Pr 0.34509 0.17255 0.75000 1.00000
  Pr6 Pr 0.82745 0.17255 0.75000 1.00000
  Zr1 Zr 0.33333 0.66667 0.75000 1.00000
  Zr2 Zr 0.66667 0.33333 0.25000 1.00000
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