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Zr2F9

Alexandria ALEX

Alex-ID: agm007757033 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
Zr2F9
Alex-ID
agm007757033
Elements
2
Sites
22
Space group
I-43m (#217)
Crystal system
cubic
Volume
264.45
ų
Cell a
7.0036
Å
Cell b
7.0036
Å
Cell c
7.0036
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2F9
Zr
4.00 · 18.2%
F
18.00 · 81.8%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-3.6083
eV/atom
Corrected total energy
-139.1450
eV
Raw total energy
-139.1450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5991
Total magnetisation
2.1428
μB

Additional Information

Prototype ID

A2B9_18_spg217

Decomposition

Zr2F13 ZrF4

Computed at

2024-05-03 20:28:41.791933

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: agm007757033).

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 agm007757033
data_agm007757033
_cell_length_a     7.00360
_cell_length_b     7.00360
_cell_length_c     7.00360
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       264.44914
_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 0.63442 0.63442 0.63442 1.00000
  Zr2 Zr 0.00000 0.36558 0.00000 1.00000
  Zr3 Zr 0.36558 0.00000 0.00000 1.00000
  Zr4 Zr 0.00000 0.00000 0.36558 1.00000
  F1 F 0.00000 0.76698 0.76698 1.00000
  F2 F 0.00000 0.23302 0.23302 1.00000
  F3 F 0.23302 0.00000 0.23302 1.00000
  F4 F 0.76698 0.00000 0.76698 1.00000
  F5 F 0.75933 0.75933 0.39860 1.00000
  F6 F 0.63928 0.24067 0.00000 1.00000
  F7 F 0.24067 0.63928 0.00000 1.00000
  F8 F 0.36072 0.60140 0.36072 1.00000
  F9 F 0.63928 0.00000 0.24067 1.00000
  F10 F 0.00000 0.63928 0.24067 1.00000
  F11 F 0.60140 0.36072 0.36072 1.00000
  F12 F 0.39860 0.75933 0.75933 1.00000
  F13 F 0.75933 0.39860 0.75933 1.00000
  F14 F 0.24067 0.00000 0.63928 1.00000
  F15 F 0.00000 0.24067 0.63928 1.00000
  F16 F 0.36072 0.36072 0.60140 1.00000
  F17 F 0.76698 0.76698 0.00000 1.00000
  F18 F 0.23302 0.23302 0.00000 1.00000
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