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Pr3Er2Zn

Alexandria ALEX

Alex-ID: agm034993306 · Space group: Cmmm (#65)

Basic Information

Formula
Pr3Er2Zn
Alex-ID
agm034993306
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
185.03
ų
Cell a
9.2822
Å
Cell b
9.2822
Å
Cell c
3.7229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Er2Zn
Pr
3.00 · 50.0%
Er
2.00 · 33.3%
Zn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.0849
eV/atom
Corrected total energy
-25.2650
eV
Raw total energy
-25.2649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6321
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

Er2Zn Pr

Computed at

2025-04-13 18:16:11

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: agm034993306).

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 agm034993306
data_agm034993306
_cell_length_a     9.28217
_cell_length_b     9.28217
_cell_length_c     3.72291
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.77091
_cell_volume       185.02988
_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 0.81408 0.18592 0.00000 1.00000
  Pr2 Pr 0.18592 0.81408 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.63356 0.36644 0.50000 1.00000
  Er2 Er 0.36644 0.63356 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
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