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CuHOF

Alexandria ALEX

Alex-ID: agm005209978 · Space group: Cm (#8)

Basic Information

Formula
CuHOF
Alex-ID
agm005209978
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
40.38
ų
Cell a
3.2612
Å
Cell b
3.1372
Å
Cell c
4.9490
Å
α angle
87.08
°
β angle
70.76
°
γ angle
58.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuHOF
Cu
1.00 · 25.0%
H
1.00 · 25.0%
O
1.00 · 25.0%
F
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-1.3944
eV/atom
Corrected total energy
-19.3562
eV
Raw total energy
-18.6539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
1.5141
Total magnetisation
1.0037
μB

Additional Information

Prototype ID

ABCD_1557_spg1

Decomposition

CuHOF

Computed at

2022-07-10 13:04:21.794655

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: agm005209978).

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 agm005209978
data_agm005209978
_cell_length_a     3.26122
_cell_length_b     3.13716
_cell_length_c     4.94896
_cell_angle_alpha  87.08084
_cell_angle_beta   70.76245
_cell_angle_gamma  58.68293
_cell_volume       40.38329
_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 0.49364 0.65233 0.36039 1.00000
  H1 H 0.57395 0.09526 0.75683 1.00000
  O1 O 0.71434 0.03272 0.53860 1.00000
  F1 F 0.34719 0.20779 0.09783 1.00000
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