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CuF

Alexandria ALEX

Alex-ID: agm004445112 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
CuF
Alex-ID
agm004445112
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
414.74
ų
Cell a
7.1974
Å
Cell b
9.2624
Å
Cell c
6.2212
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuF
Cu
16.00 · 50.0%
F
16.00 · 50.0%

Energy & Stability

Energy above hull
0.2093
eV/atom
Formation energy
-1.1483
eV/atom
Corrected total energy
-126.0323
eV
Raw total energy
-126.0323
eV

Electronic Structure

Indirect band gap
0.0178
eV
Direct band gap
0.0178
eV
DOS at Fermi level
4.6404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2213_spg70

Decomposition

Cu7F12 Cu

Computed at

2022-05-30 04:34:51.531523

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: agm004445112).

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 agm004445112
data_agm004445112
_cell_length_a     7.19742
_cell_length_b     9.26240
_cell_length_c     6.22121
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       414.73864
_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
  Cu1 Cu 0.00000 0.00000 0.20675 1.00000
  Cu2 Cu 0.00000 0.00000 0.79325 1.00000
  Cu3 Cu 0.25000 0.75000 0.04325 1.00000
  Cu4 Cu 0.25000 0.75000 0.45675 1.00000
  Cu5 Cu 0.00000 0.50000 0.70675 1.00000
  Cu6 Cu 0.00000 0.50000 0.29325 1.00000
  Cu7 Cu 0.25000 0.25000 0.54325 1.00000
  Cu8 Cu 0.25000 0.25000 0.95675 1.00000
  Cu9 Cu 0.50000 0.00000 0.70675 1.00000
  Cu10 Cu 0.50000 0.00000 0.29325 1.00000
  Cu11 Cu 0.75000 0.75000 0.54325 1.00000
  Cu12 Cu 0.75000 0.75000 0.95675 1.00000
  Cu13 Cu 0.50000 0.50000 0.20675 1.00000
  Cu14 Cu 0.50000 0.50000 0.79325 1.00000
  Cu15 Cu 0.75000 0.25000 0.04325 1.00000
  Cu16 Cu 0.75000 0.25000 0.45675 1.00000
  F1 F 0.00000 0.31467 0.00000 1.00000
  F2 F 0.00000 0.68533 0.00000 1.00000
  F3 F 0.25000 0.43533 0.25000 1.00000
  F4 F 0.25000 0.06467 0.25000 1.00000
  F5 F 0.00000 0.81467 0.50000 1.00000
  F6 F 0.00000 0.18533 0.50000 1.00000
  F7 F 0.25000 0.93533 0.75000 1.00000
  F8 F 0.25000 0.56467 0.75000 1.00000
  F9 F 0.50000 0.31467 0.50000 1.00000
  F10 F 0.50000 0.68533 0.50000 1.00000
  F11 F 0.75000 0.43533 0.75000 1.00000
  F12 F 0.75000 0.06467 0.75000 1.00000
  F13 F 0.50000 0.81467 0.00000 1.00000
  F14 F 0.50000 0.18533 0.00000 1.00000
  F15 F 0.75000 0.93533 0.25000 1.00000
  F16 F 0.75000 0.56467 0.25000 1.00000
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