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ZrZn3F5

Alexandria ALEX

Alex-ID: agm072425104 · Space group: P1 (#1)

Basic Information

Formula
ZrZn3F5
Alex-ID
agm072425104
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
146.43
ų
Cell a
4.6659
Å
Cell b
4.2999
Å
Cell c
8.5020
Å
α angle
74.73
°
β angle
87.69
°
γ angle
63.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrZn3F5
Zr
1.00 · 11.1%
Zn
3.00 · 33.3%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-2.5528
eV/atom
Corrected total energy
-42.4606
eV
Raw total energy
-42.4606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1109_spg1

Decomposition

ZrZnF6 Zn ZrF4

Computed at

2024-09-24 08:58:22.390298

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: agm072425104).

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 agm072425104
data_agm072425104
_cell_length_a     4.66591
_cell_length_b     4.29987
_cell_length_c     8.50198
_cell_angle_alpha  74.72944
_cell_angle_beta   87.69117
_cell_angle_gamma  63.32440
_cell_volume       146.43416
_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 0.97488 0.00985 0.94636 1.00000
  Zn1 Zn 0.10581 0.14841 0.46589 1.00000
  Zn2 Zn 0.42318 0.52083 0.40532 1.00000
  Zn3 Zn 0.76333 0.85054 0.40719 1.00000
  F1 F 0.96029 0.50331 0.94952 1.00000
  F2 F 0.15312 0.00289 0.72486 1.00000
  F3 F 0.73054 0.00715 0.15017 1.00000
  F4 F 0.34623 0.70664 0.12188 1.00000
  F5 F 0.54261 0.25038 0.82881 1.00000
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