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AlCuO4F

Alexandria ALEX

Alex-ID: agm005260105 · Space group: C2/m (#12)

Basic Information

Formula
AlCuO4F
Alex-ID
agm005260105
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.32
ų
Cell a
5.3248
Å
Cell b
5.3248
Å
Cell c
10.8296
Å
α angle
80.62
°
β angle
80.62
°
γ angle
31.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCuO4F
Al
2.00 · 14.3%
Cu
2.00 · 14.3%
O
8.00 · 57.1%
F
2.00 · 14.3%

Energy & Stability

Energy above hull
0.3756
eV/atom
Formation energy
-1.5977
eV/atom
Corrected total energy
-80.6859
eV
Raw total energy
-75.0675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
5.3336
Total magnetisation
4.3024
μB

Additional Information

Prototype ID

ABCD4_402_spg12

Decomposition

Cu5O6 AlF3 CuO5 Al2O3

Computed at

2023-05-06 19:02:10.546138

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: agm005260105).

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 agm005260105
data_agm005260105
_cell_length_a     5.32477
_cell_length_b     5.32477
_cell_length_c     10.82959
_cell_angle_alpha  80.61995
_cell_angle_beta   80.61995
_cell_angle_gamma  31.54548
_cell_volume       158.32197
_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
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.66780 0.66780 0.19095 1.00000
  Cu2 Cu 0.33220 0.33220 0.80905 1.00000
  O1 O 0.35340 0.35340 0.63110 1.00000
  O2 O 0.64660 0.64660 0.36890 1.00000
  O3 O 0.06389 0.06389 0.14947 1.00000
  O4 O 0.93611 0.93611 0.85053 1.00000
  O5 O 0.37773 0.37773 0.05663 1.00000
  O6 O 0.62227 0.62227 0.94337 1.00000
  O7 O 0.30814 0.30814 0.18328 1.00000
  O8 O 0.69186 0.69186 0.81672 1.00000
  F1 F 0.07609 0.07609 0.57169 1.00000
  F2 F 0.92391 0.92391 0.42831 1.00000
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