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Zr2Fe2F3

Alexandria ALEX

Alex-ID: agm005270962 · Space group: Cm (#8)

Basic Information

Formula
Zr2Fe2F3
Alex-ID
agm005270962
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
231.92
ų
Cell a
6.2278
Å
Cell b
6.2278
Å
Cell c
6.2179
Å
α angle
89.57
°
β angle
89.57
°
γ angle
74.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Fe2F3
Zr
4.00 · 28.6%
Fe
4.00 · 28.6%
F
6.00 · 42.9%

Energy & Stability

Energy above hull
0.8113
eV/atom
Formation energy
-1.4665
eV/atom
Corrected total energy
-97.0970
eV
Raw total energy
-86.1650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
3.4789
Total magnetisation
12.8877
μB

Additional Information

Prototype ID

A2B2C3_494_spg8

Decomposition

Zr3Fe ZrFe2 ZrF4

Computed at

2023-05-06 19:03:18.863386

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: agm005270962).

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 agm005270962
data_agm005270962
_cell_length_a     6.22780
_cell_length_b     6.22780
_cell_length_c     6.21792
_cell_angle_alpha  89.56858
_cell_angle_beta   89.56858
_cell_angle_gamma  74.09260
_cell_volume       231.91916
_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 0.81065 0.81065 0.36649 1.00000
  Zr2 Zr 0.67875 0.31233 0.46379 1.00000
  Zr3 Zr 0.31233 0.67875 0.46379 1.00000
  Zr4 Zr 0.42593 0.42593 0.96504 1.00000
  Fe1 Fe 0.99303 0.52253 0.70126 1.00000
  Fe2 Fe 0.21735 0.21735 0.42016 1.00000
  Fe3 Fe 0.97582 0.97582 0.70497 1.00000
  Fe4 Fe 0.52253 0.99303 0.70126 1.00000
  F1 F 0.61281 0.61281 0.18005 1.00000
  F2 F 0.39261 0.75723 0.82901 1.00000
  F3 F 0.75723 0.39261 0.82901 1.00000
  F4 F 0.69205 0.13649 0.14703 1.00000
  F5 F 0.13649 0.69205 0.14703 1.00000
  F6 F 0.22442 0.22442 0.08111 1.00000
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