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ZrF

Alexandria ALEX

Alex-ID: agm004444530 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
ZrF
Alex-ID
agm004444530
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
515.10
ų
Cell a
7.5143
Å
Cell b
9.6150
Å
Cell c
7.1294
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrF
Zr
16.00 · 50.0%
F
16.00 · 50.0%

Energy & Stability

Energy above hull
0.2475
eV/atom
Formation energy
-2.2676
eV/atom
Corrected total energy
-232.0608
eV
Raw total energy
-232.0608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
14.8131
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_2190_spg70

Decomposition

ZrF4 Zr

Computed at

2022-05-30 05:26:14.026674

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: agm004444530).

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 agm004444530
data_agm004444530
_cell_length_a     7.51429
_cell_length_b     9.61504
_cell_length_c     7.12937
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       515.09858
_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 0.29729 0.00000 0.00000 1.00000
  Zr2 Zr 0.70271 0.00000 0.00000 1.00000
  Zr3 Zr 0.95271 0.75000 0.25000 1.00000
  Zr4 Zr 0.54729 0.75000 0.25000 1.00000
  Zr5 Zr 0.29729 0.50000 0.50000 1.00000
  Zr6 Zr 0.70271 0.50000 0.50000 1.00000
  Zr7 Zr 0.95271 0.25000 0.75000 1.00000
  Zr8 Zr 0.54729 0.25000 0.75000 1.00000
  Zr9 Zr 0.79729 0.00000 0.50000 1.00000
  Zr10 Zr 0.20271 0.00000 0.50000 1.00000
  Zr11 Zr 0.45271 0.75000 0.75000 1.00000
  Zr12 Zr 0.04729 0.75000 0.75000 1.00000
  Zr13 Zr 0.79729 0.50000 0.00000 1.00000
  Zr14 Zr 0.20271 0.50000 0.00000 1.00000
  Zr15 Zr 0.45271 0.25000 0.25000 1.00000
  Zr16 Zr 0.04729 0.25000 0.25000 1.00000
  F1 F 0.00000 0.87798 0.00000 1.00000
  F2 F 0.00000 0.12202 0.00000 1.00000
  F3 F 0.25000 0.87202 0.25000 1.00000
  F4 F 0.25000 0.62798 0.25000 1.00000
  F5 F 0.00000 0.37798 0.50000 1.00000
  F6 F 0.00000 0.62202 0.50000 1.00000
  F7 F 0.25000 0.37202 0.75000 1.00000
  F8 F 0.25000 0.12798 0.75000 1.00000
  F9 F 0.50000 0.87798 0.50000 1.00000
  F10 F 0.50000 0.12202 0.50000 1.00000
  F11 F 0.75000 0.87202 0.75000 1.00000
  F12 F 0.75000 0.62798 0.75000 1.00000
  F13 F 0.50000 0.37798 0.00000 1.00000
  F14 F 0.50000 0.62202 0.00000 1.00000
  F15 F 0.75000 0.37202 0.25000 1.00000
  F16 F 0.75000 0.12798 0.25000 1.00000
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