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Ac3(PrZn)2

Alexandria ALEX

Alex-ID: agm011342823 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac3(PrZn)2
Alex-ID
agm011342823
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
238.54
ų
Cell a
15.9908
Å
Cell b
15.9908
Å
Cell c
15.9908
Å
α angle
166.02
°
β angle
166.02
°
γ angle
19.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(PrZn)2
Ac
3.00 · 42.9%
Pr
2.00 · 28.6%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.1269
eV/atom
Corrected total energy
-25.3380
eV
Raw total energy
-25.3380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0910
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

PrZn Ac

Computed at

2025-05-18 15:09:20

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: agm011342823).

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 agm011342823
data_agm011342823
_cell_length_a     15.99078
_cell_length_b     15.99078
_cell_length_c     15.99078
_cell_angle_alpha  166.02203
_cell_angle_beta   166.02203
_cell_angle_gamma  19.81748
_cell_volume       238.54431
_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
  Ac1 Ac 0.12340 0.12340 0.00000 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.87660 0.87660 0.00000 1.00000
  Pr1 Pr 0.28885 0.28885 0.00000 1.00000
  Pr2 Pr 0.71115 0.71115 0.00000 1.00000
  Zn1 Zn 0.43700 0.43700 0.00000 1.00000
  Zn2 Zn 0.56300 0.56300 0.00000 1.00000
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