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Pr2ErZn2

Alexandria ALEX

Alex-ID: agm034248124 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2ErZn2
Alex-ID
agm034248124
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.84
ų
Cell a
10.1939
Å
Cell b
10.1939
Å
Cell c
10.1939
Å
α angle
159.34
°
β angle
159.34
°
γ angle
29.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ErZn2
Pr
2.00 · 40.0%
Er
1.00 · 20.0%
Zn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.2511
eV/atom
Corrected total energy
-17.9428
eV
Raw total energy
-17.9428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_310_spg139

Decomposition

ErZn Pr2Zn

Computed at

2025-04-14 14:15:56

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: agm034248124).

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 agm034248124
data_agm034248124
_cell_length_a     10.19394
_cell_length_b     10.19394
_cell_length_c     10.19394
_cell_angle_alpha  159.33621
_cell_angle_beta   159.33621
_cell_angle_gamma  29.38591
_cell_volume       131.84057
_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 0.82194 0.82194 0.00000 1.00000
  Pr2 Pr 0.17806 0.17806 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.58155 0.58155 0.00000 1.00000
  Zn2 Zn 0.41845 0.41845 0.00000 1.00000
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