Navigation

HEAS Data Platform · Materials Science Database

PaZn2Fe5

Alexandria ALEX

Alex-ID: agm005879892 · Space group: Immm (#71)

Basic Information

Formula
PaZn2Fe5
Alex-ID
agm005879892
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
113.61
ų
Cell a
3.0071
Å
Cell b
7.3557
Å
Cell c
6.4936
Å
α angle
124.50
°
β angle
103.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaZn2Fe5
Pa
1.00 · 12.5%
Zn
2.00 · 25.0%
Fe
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2903
eV/atom
Formation energy
0.1617
eV/atom
Corrected total energy
-53.0746
eV
Raw total energy
-53.0746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
8.8902
Total magnetisation
9.5940
μB

Additional Information

Prototype ID

AB2C5_650_spg71

Decomposition

PaZn2Fe Fe

Computed at

2023-08-24 14:11:18

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: agm005879892).

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 agm005879892
data_agm005879892
_cell_length_a     3.00711
_cell_length_b     7.35574
_cell_length_c     6.49356
_cell_angle_alpha  124.49873
_cell_angle_beta   103.38808
_cell_angle_gamma  90.00000
_cell_volume       113.60657
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.24734 0.74734 0.49468 1.00000
  Zn2 Zn 0.75266 0.25266 0.50532 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.37227 0.58082 0.74453 1.00000
  Fe3 Fe 0.62773 0.41918 0.25547 1.00000
  Fe4 Fe 0.62773 0.83629 0.25547 1.00000
  Fe5 Fe 0.37227 0.16371 0.74453 1.00000
Get direct link