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Zr3FeF6

Alexandria ALEX

Alex-ID: agm005237549 · Space group: P-1 (#2)

Basic Information

Formula
Zr3FeF6
Alex-ID
agm005237549
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
182.90
ų
Cell a
5.7017
Å
Cell b
6.1848
Å
Cell c
7.5308
Å
α angle
104.17
°
β angle
116.81
°
γ angle
114.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3FeF6
Zr
3.00 · 30.0%
Fe
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.7807
eV/atom
Formation energy
-2.2820
eV/atom
Corrected total energy
-65.4502
eV
Raw total energy
-62.7172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
4.3935
Total magnetisation
2.5204
μB

Additional Information

Prototype ID

AB3C6_2764_spg2

Decomposition

Zr3Fe ZrFe2 ZrF4

Computed at

2024-10-19 21:50:26

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: agm005237549).

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 agm005237549
data_agm005237549
_cell_length_a     5.70173
_cell_length_b     6.18483
_cell_length_c     7.53078
_cell_angle_alpha  104.17208
_cell_angle_beta   116.81334
_cell_angle_gamma  114.42124
_cell_volume       182.89879
_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 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  F1 F 0.94505 0.29243 0.68387 1.00000
  F2 F 0.05495 0.70757 0.31613 1.00000
  F3 F 0.88199 0.79518 0.65453 1.00000
  F4 F 0.11801 0.20482 0.34547 1.00000
  F5 F 0.52686 0.77245 0.86715 1.00000
  F6 F 0.47314 0.22755 0.13285 1.00000
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