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Zr6ZnFe2

Alexandria ALEX

Alex-ID: agm005703067 · Space group: Immm (#71)

Basic Information

Formula
Zr6ZnFe2
Alex-ID
agm005703067
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
354.23
ų
Cell a
7.7472
Å
Cell b
7.7472
Å
Cell c
7.7472
Å
α angle
102.80
°
β angle
111.89
°
γ angle
113.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6ZnFe2
Zr
12.00 · 66.7%
Zn
2.00 · 11.1%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-0.1219
eV/atom
Corrected total energy
-141.1786
eV
Raw total energy
-141.1786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
16.9249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Zr3Fe ZrZn ZrFe2

Computed at

2023-07-07 01:47:21.449468

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: agm005703067).

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 agm005703067
data_agm005703067
_cell_length_a     7.74717
_cell_length_b     7.74716
_cell_length_c     7.74716
_cell_angle_alpha  102.79959
_cell_angle_beta   111.88893
_cell_angle_gamma  113.93186
_cell_volume       354.22760
_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 0.51777 0.70267 0.81509 1.00000
  Zr2 Zr 0.48223 0.29733 0.18491 1.00000
  Zr3 Zr 0.11242 0.29733 0.81509 1.00000
  Zr4 Zr 0.88758 0.70267 0.18491 1.00000
  Zr5 Zr 0.80014 0.76805 0.56819 1.00000
  Zr6 Zr 0.19986 0.23195 0.43181 1.00000
  Zr7 Zr 0.19986 0.76805 0.96792 1.00000
  Zr8 Zr 0.80014 0.23195 0.03208 1.00000
  Zr9 Zr 0.69424 0.36791 0.67367 1.00000
  Zr10 Zr 0.30576 0.63209 0.32633 1.00000
  Zr11 Zr 0.30576 0.97944 0.67367 1.00000
  Zr12 Zr 0.69424 0.02056 0.32633 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.36617 0.86617 1.00000
  Fe2 Fe 0.50000 0.63383 0.13383 1.00000
  Fe3 Fe 0.67063 0.00000 0.67063 1.00000
  Fe4 Fe 0.32937 1.00000 0.32937 1.00000
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