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BeCuO5F4

Alexandria ALEX

Alex-ID: agm005230126 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BeCuO5F4
Alex-ID
agm005230126
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
331.21
ų
Cell a
5.4609
Å
Cell b
6.2499
Å
Cell c
10.3174
Å
α angle
92.74
°
β angle
95.61
°
γ angle
108.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCuO5F4
Be
2.00 · 9.1%
Cu
2.00 · 9.1%
O
10.00 · 45.5%
F
8.00 · 36.4%

Energy & Stability

Energy above hull
0.2454
eV/atom
Formation energy
-1.3887
eV/atom
Corrected total energy
-107.2691
eV
Raw total energy
-100.2462
eV

Electronic Structure

Indirect band gap
0.0092
eV
Direct band gap
0.1210
eV
DOS at Fermi level
3.1337
Total magnetisation
3.8058
μB

Additional Information

Prototype ID

ABC4D5_46_spg2

Decomposition

Cu(OF)2 BeF2 O2F CuO5

Computed at

2023-05-09 06:09:49.920661

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: agm005230126).

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 agm005230126
data_agm005230126
_cell_length_a     5.46088
_cell_length_b     6.24989
_cell_length_c     10.31738
_cell_angle_alpha  92.73970
_cell_angle_beta   95.61372
_cell_angle_gamma  108.48098
_cell_volume       331.20884
_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
  Be1 Be 0.90192 0.79379 0.26806 1.00000
  Be2 Be 0.09808 0.20621 0.73194 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  O1 O 0.07069 0.31096 0.06795 1.00000
  O2 O 0.92931 0.68904 0.93205 1.00000
  O3 O 0.65708 0.16087 0.10406 1.00000
  O4 O 0.34292 0.83913 0.89594 1.00000
  O5 O 0.46204 0.58104 0.51266 1.00000
  O6 O 0.53796 0.41896 0.48734 1.00000
  O7 O 0.00709 0.68381 0.65280 1.00000
  O8 O 0.99291 0.31619 0.34720 1.00000
  O9 O 0.85750 0.33579 0.11866 1.00000
  O10 O 0.14250 0.66421 0.88134 1.00000
  F1 F 0.08426 0.92332 0.17408 1.00000
  F2 F 0.91574 0.07668 0.82592 1.00000
  F3 F 0.05062 0.75782 0.39268 1.00000
  F4 F 0.94938 0.24218 0.60732 1.00000
  F5 F 0.79736 0.09676 0.34372 1.00000
  F6 F 0.20264 0.90324 0.65628 1.00000
  F7 F 0.63407 0.66936 0.22558 1.00000
  F8 F 0.36593 0.33064 0.77442 1.00000
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