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ZrF4

Alexandria ALEX

Alex-ID: agm002148166 · Space group: P-1 (#2)

Basic Information

Formula
ZrF4
Alex-ID
agm002148166
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
130.46
ų
Cell a
5.0117
Å
Cell b
5.4679
Å
Cell c
6.1303
Å
α angle
108.37
°
β angle
119.94
°
γ angle
96.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrF4
Zr
2.00 · 20.0%
F
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-3.9876
eV/atom
Corrected total energy
-68.3368
eV
Raw total energy
-68.3368
eV

Electronic Structure

Indirect band gap
5.2987
eV
Direct band gap
5.4693
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_24_spg2

Decomposition

ZrF4

Computed at

2023-03-25 15:16:47.129273

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: agm002148166).

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 agm002148166
data_agm002148166
_cell_length_a     5.01165
_cell_length_b     5.46792
_cell_length_c     6.13029
_cell_angle_alpha  108.37095
_cell_angle_beta   119.93704
_cell_angle_gamma  96.51268
_cell_volume       130.45778
_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 0.01789 0.61227 0.02569 1.00000
  Zr2 Zr 0.38511 0.08861 0.87684 1.00000
  F1 F 0.96051 0.18095 0.73699 1.00000
  F2 F 0.44250 0.52016 0.16616 1.00000
  F3 F 0.20061 0.85082 0.45088 1.00000
  F4 F 0.88804 0.34303 0.16832 1.00000
  F5 F 0.51486 0.35811 0.73454 1.00000
  F6 F 0.70156 0.85054 0.95037 1.00000
  F7 F 0.03587 0.67537 0.71781 1.00000
  F8 F 0.36821 0.02533 0.18494 1.00000
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