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AcPrZn4

Alexandria ALEX

Alex-ID: agm014283017 · Space group: Immm (#71)

Basic Information

Formula
AcPrZn4
Alex-ID
agm014283017
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
143.56
ų
Cell a
6.0335
Å
Cell b
6.0335
Å
Cell c
6.0335
Å
α angle
134.90
°
β angle
100.46
°
γ angle
96.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPrZn4
Ac
1.00 · 16.7%
Pr
1.00 · 16.7%
Zn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.2982
eV/atom
Corrected total energy
-15.7947
eV
Raw total energy
-15.7947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
7.7349
Total magnetisation
0.0084
μB

Additional Information

Prototype ID

ABC4_315_spg82

Decomposition

AcZn2 PrZn2

Computed at

2025-03-01 00:54:40

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: agm014283017).

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 agm014283017
data_agm014283017
_cell_length_a     6.03350
_cell_length_b     6.03350
_cell_length_c     6.03350
_cell_angle_alpha  134.90195
_cell_angle_beta   100.46174
_cell_angle_gamma  96.46091
_cell_volume       143.56195
_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 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.92797 0.16675 0.76122 1.00000
  Zn2 Zn 0.59447 0.83325 0.76122 1.00000
  Zn3 Zn 0.07203 0.83325 0.23878 1.00000
  Zn4 Zn 0.40553 0.16675 0.23878 1.00000
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