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Zr7FeI12

Alexandria ALEX

Alex-ID: agm005808267 · Space group: R-3 (#148)

Basic Information

Formula
Zr7FeI12
Alex-ID
agm005808267
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
644.87
ų
Cell a
9.4640
Å
Cell b
9.4640
Å
Cell c
9.4640
Å
α angle
109.78
°
β angle
109.78
°
γ angle
109.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr7FeI12
Zr
7.00 · 35.0%
Fe
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-0.7459
eV/atom
Corrected total energy
-101.8188
eV
Raw total energy
-101.8188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
13.0669
Total magnetisation
0.4015
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Zr6FeI14 Zr3Fe Zr

Computed at

2023-07-15 18:31:20.650736

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: agm005808267).

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 agm005808267
data_agm005808267
_cell_length_a     9.46404
_cell_length_b     9.46404
_cell_length_c     9.46404
_cell_angle_alpha  109.78434
_cell_angle_beta   109.78434
_cell_angle_gamma  109.78433
_cell_volume       644.86620
_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 0.94033 0.69701 0.87850 1.00000
  Zr2 Zr 0.30299 0.12150 0.05967 1.00000
  Zr3 Zr 0.12150 0.05967 0.30299 1.00000
  Zr4 Zr 0.50000 0.50000 0.50000 1.00000
  Zr5 Zr 0.87850 0.94033 0.69701 1.00000
  Zr6 Zr 0.69701 0.87850 0.94033 1.00000
  Zr7 Zr 0.05967 0.30299 0.12150 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92649 0.29990 0.78357 1.00000
  I2 I 0.70010 0.21643 0.07351 1.00000
  I3 I 0.48133 0.15487 0.39880 1.00000
  I4 I 0.84513 0.60120 0.51867 1.00000
  I5 I 0.21643 0.07351 0.70010 1.00000
  I6 I 0.60120 0.51867 0.84513 1.00000
  I7 I 0.39880 0.48133 0.15487 1.00000
  I8 I 0.78357 0.92649 0.29990 1.00000
  I9 I 0.15487 0.39880 0.48133 1.00000
  I10 I 0.51867 0.84513 0.60120 1.00000
  I11 I 0.29990 0.78357 0.92649 1.00000
  I12 I 0.07351 0.70010 0.21643 1.00000
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