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PrZnCo

Alexandria ALEX

Alex-ID: agm070473333 · Space group: Imma (#74)

Basic Information

Formula
PrZnCo
Alex-ID
agm070473333
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
124.89
ų
Cell a
8.0822
Å
Cell b
8.0822
Å
Cell c
8.0822
Å
α angle
151.98
°
β angle
149.69
°
γ angle
41.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZnCo
Pr
2.00 · 33.3%
Zn
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.1927
eV/atom
Corrected total energy
-27.5282
eV
Raw total energy
-27.5282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7758
Total magnetisation
1.3503
μB

Additional Information

Prototype ID

ABC_492_spg12

Decomposition

Pr2Co17 PrZn2 PrCo

Computed at

2025-04-15 17:13:47

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: agm070473333).

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 agm070473333
data_agm070473333
_cell_length_a     8.08216
_cell_length_b     8.08216
_cell_length_c     8.08216
_cell_angle_alpha  151.98123
_cell_angle_beta   149.68681
_cell_angle_gamma  41.74865
_cell_volume       124.88798
_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 0.38998 0.13998 0.25000 1.00000
  Pr2 Pr 0.61002 0.86002 0.75000 1.00000
  Zn1 Zn 0.79706 0.54706 0.25000 1.00000
  Zn2 Zn 0.20294 0.45294 0.75000 1.00000
  Co1 Co 0.96411 0.71411 0.25000 1.00000
  Co2 Co 0.03589 0.28589 0.75000 1.00000
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