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Pr2Er5Zn2

Alexandria ALEX

Alex-ID: agm008730180 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Er5Zn2
Alex-ID
agm008730180
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.75
ų
Cell a
6.5398
Å
Cell b
6.5398
Å
Cell c
11.8041
Å
α angle
71.13
°
β angle
71.13
°
γ angle
32.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Er5Zn2
Pr
2.00 · 22.2%
Er
5.00 · 55.6%
Zn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.1321
eV/atom
Corrected total energy
-36.1272
eV
Raw total energy
-36.1272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_16_spg12

Decomposition

Er2Zn Pr2Er7 Pr

Computed at

2024-05-17 09:09:17.525632

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: agm008730180).

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 agm008730180
data_agm008730180
_cell_length_a     6.53978
_cell_length_b     6.53978
_cell_length_c     11.80415
_cell_angle_alpha  71.13040
_cell_angle_beta   71.13040
_cell_angle_gamma  32.26236
_cell_volume       253.75424
_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 0.02163 0.02163 0.67319 1.00000
  Pr2 Pr 0.97837 0.97837 0.32681 1.00000
  Er1 Er 0.69105 0.69105 0.40790 1.00000
  Er2 Er 0.30895 0.30895 0.59210 1.00000
  Er3 Er 0.30844 0.30844 0.87849 1.00000
  Er4 Er 0.69156 0.69156 0.12151 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.34698 0.34698 0.19602 1.00000
  Zn2 Zn 0.65302 0.65302 0.80398 1.00000
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