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Pr2Sc2Zn3

Alexandria ALEX

Alex-ID: agm012083293 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Sc2Zn3
Alex-ID
agm012083293
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
161.54
ų
Cell a
13.4595
Å
Cell b
13.4595
Å
Cell c
13.4595
Å
α angle
165.08
°
β angle
165.08
°
γ angle
21.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sc2Zn3
Pr
2.00 · 28.6%
Sc
2.00 · 28.6%
Zn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.2633
eV/atom
Corrected total energy
-27.9086
eV
Raw total energy
-27.9086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
8.1614
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Pr2Zn ScZn

Computed at

2025-05-28 08:13:06

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: agm012083293).

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 agm012083293
data_agm012083293
_cell_length_a     13.45955
_cell_length_b     13.45955
_cell_length_c     13.45955
_cell_angle_alpha  165.08369
_cell_angle_beta   165.08369
_cell_angle_gamma  21.15529
_cell_volume       161.53664
_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 0.30555 0.30555 0.00000 1.00000
  Pr2 Pr 0.69445 0.69445 0.00000 1.00000
  Sc1 Sc 0.43982 0.43982 0.00000 1.00000
  Sc2 Sc 0.56018 0.56018 0.00000 1.00000
  Zn1 Zn 0.11706 0.11706 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.88294 0.88294 0.00000 1.00000
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