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Pr4Zn3Co

Alexandria ALEX

Alex-ID: agm005991444 · Space group: P4/mmm (#123)

Basic Information

Formula
Pr4Zn3Co
Alex-ID
agm005991444
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
197.48
ų
Cell a
3.6486
Å
Cell b
3.6486
Å
Cell c
14.8346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Zn3Co
Pr
4.00 · 50.0%
Zn
3.00 · 37.5%
Co
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.1909
eV/atom
Corrected total energy
-31.6210
eV
Raw total energy
-31.6210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0395
Total magnetisation
0.6164
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

PrZn PrCo

Computed at

2023-09-23 03:21:49.450162

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: agm005991444).

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 agm005991444
data_agm005991444
_cell_length_a     3.64861
_cell_length_b     3.64861
_cell_length_c     14.83457
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.48263
_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 0.00000 0.00000 0.88625 1.00000
  Pr2 Pr 0.00000 0.00000 0.11375 1.00000
  Pr3 Pr 0.00000 0.00000 0.37259 1.00000
  Pr4 Pr 0.00000 0.00000 0.62741 1.00000
  Zn1 Zn 0.50000 0.50000 0.24591 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Zn3 Zn 0.50000 0.50000 0.75409 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
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