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Zr6Fe2O

Alexandria ALEX

Alex-ID: agm005503637 · Space group: C2/m (#12)

Basic Information

Formula
Zr6Fe2O
Alex-ID
agm005503637
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.67
ų
Cell a
6.0180
Å
Cell b
6.0180
Å
Cell c
9.1504
Å
α angle
89.62
°
β angle
89.62
°
γ angle
31.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Fe2O
Zr
6.00 · 66.7%
Fe
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3634
eV/atom
Formation energy
-0.4231
eV/atom
Corrected total energy
-76.9807
eV
Raw total energy
-70.8124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
8.0765
Total magnetisation
4.9366
μB

Additional Information

Prototype ID

AB2C6_294_spg12

Decomposition

Zr4O Zr3Fe ZrFe2

Computed at

2023-03-19 14:37:22.810064

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: agm005503637).

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 agm005503637
data_agm005503637
_cell_length_a     6.01799
_cell_length_b     6.01799
_cell_length_c     9.15037
_cell_angle_alpha  89.62182
_cell_angle_beta   89.62182
_cell_angle_gamma  31.80899
_cell_volume       174.66873
_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 0.63357 0.63357 0.04560 1.00000
  Zr2 Zr 0.36643 0.36643 0.95440 1.00000
  Zr3 Zr 0.63274 0.63274 0.45767 1.00000
  Zr4 Zr 0.36726 0.36726 0.54233 1.00000
  Zr5 Zr 0.04445 0.04445 0.74930 1.00000
  Zr6 Zr 0.95555 0.95555 0.25070 1.00000
  Fe1 Fe 0.74224 0.74224 0.74806 1.00000
  Fe2 Fe 0.25776 0.25776 0.25194 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
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