Navigation

HEAS Data Platform · Materials Science Database

Zr2ZnFe3

Alexandria ALEX

Alex-ID: agm034300887 · Space group: R-3m (#166)

Basic Information

Formula
Zr2ZnFe3
Alex-ID
agm034300887
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
89.23
ų
Cell a
5.0630
Å
Cell b
5.0630
Å
Cell c
5.0630
Å
α angle
58.79
°
β angle
58.79
°
γ angle
58.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2ZnFe3
Zr
2.00 · 33.3%
Zn
1.00 · 16.7%
Fe
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-0.2275
eV/atom
Corrected total energy
-45.1275
eV
Raw total energy
-45.1275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3891
Total magnetisation
3.4462
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

ZrZn2 ZrFe2

Computed at

2025-04-13 15:53:22

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: agm034300887).

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 agm034300887
data_agm034300887
_cell_length_a     5.06303
_cell_length_b     5.06303
_cell_length_c     5.06303
_cell_angle_alpha  58.78675
_cell_angle_beta   58.78675
_cell_angle_gamma  58.78675
_cell_volume       89.23046
_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
  Zr1 Zr 0.37958 0.37958 0.37958 1.00000
  Zr2 Zr 0.62042 0.62042 0.62042 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
Get direct link