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Zr6InFe2

Alexandria ALEX

Alex-ID: agm005706237 · Space group: Immm (#71)

Basic Information

Formula
Zr6InFe2
Alex-ID
agm005706237
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
369.95
ų
Cell a
7.8568
Å
Cell b
7.8568
Å
Cell c
7.8568
Å
α angle
103.28
°
β angle
111.50
°
γ angle
113.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6InFe2
Zr
12.00 · 66.7%
In
2.00 · 11.1%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-0.1341
eV/atom
Corrected total energy
-144.3819
eV
Raw total energy
-144.3819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
16.4370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Zr3Fe Zr3In ZrFe2

Computed at

2023-07-07 01:56:19.616916

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: agm005706237).

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 agm005706237
data_agm005706237
_cell_length_a     7.85679
_cell_length_b     7.85679
_cell_length_c     7.85679
_cell_angle_alpha  103.27543
_cell_angle_beta   111.50000
_cell_angle_gamma  113.82012
_cell_volume       369.95136
_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 0.51338 0.69875 0.81463 1.00000
  Zr2 Zr 0.48662 0.30125 0.18537 1.00000
  Zr3 Zr 0.11587 0.30125 0.81463 1.00000
  Zr4 Zr 0.88413 0.69875 0.18537 1.00000
  Zr5 Zr 0.78978 0.76670 0.55647 1.00000
  Zr6 Zr 0.21022 0.23330 0.44353 1.00000
  Zr7 Zr 0.21022 0.76670 0.97692 1.00000
  Zr8 Zr 0.78978 0.23330 0.02308 1.00000
  Zr9 Zr 0.69231 0.36672 0.67440 1.00000
  Zr10 Zr 0.30769 0.63328 0.32560 1.00000
  Zr11 Zr 0.30769 0.98209 0.67440 1.00000
  Zr12 Zr 0.69231 0.01791 0.32560 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.36735 0.86735 1.00000
  Fe2 Fe 0.50000 0.63265 0.13265 1.00000
  Fe3 Fe 0.66418 1.00000 0.66418 1.00000
  Fe4 Fe 0.33582 0.00000 0.33582 1.00000
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