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PrZn3Co2

Alexandria ALEX

Alex-ID: agm033145146 · Space group: Cmmm (#65)

Basic Information

Formula
PrZn3Co2
Alex-ID
agm033145146
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
97.99
ų
Cell a
5.3162
Å
Cell b
5.3162
Å
Cell c
4.1419
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZn3Co2
Pr
1.00 · 16.7%
Zn
3.00 · 50.0%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.1521
eV/atom
Corrected total energy
-23.7788
eV
Raw total energy
-23.7788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
4.2781
Total magnetisation
2.0360
μB

Additional Information

Prototype ID

AB2C3_407_spg38

Decomposition

PrZn4 PrZn2 Co

Computed at

2024-09-13 13:12:52.177639

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: agm033145146).

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 agm033145146
data_agm033145146
_cell_length_a     5.31621
_cell_length_b     5.31621
_cell_length_c     4.14191
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.16481
_cell_volume       97.99022
_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 0.50000 0.00000 1.00000
  Zn1 Zn 0.18171 0.81829 0.00000 1.00000
  Zn2 Zn 0.81829 0.18171 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
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