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Be2CuO3

Alexandria ALEX

Alex-ID: agm071245055 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Be2CuO3
Alex-ID
agm071245055
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
308.15
ų
Cell a
6.7544
Å
Cell b
6.7544
Å
Cell c
6.7544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2CuO3
Be
8.00 · 33.3%
Cu
4.00 · 16.7%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.3343
eV/atom
Formation energy
-2.0440
eV/atom
Corrected total energy
-155.0039
eV
Raw total energy
-146.5764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2217
Total magnetisation
4.0826
μB

Additional Information

Prototype ID

AB2C3_6000_spg212

Decomposition

CuO BeO

Computed at

2024-08-05 16:51:09.793753

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: agm071245055).

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 agm071245055
data_agm071245055
_cell_length_a     6.75442
_cell_length_b     6.75442
_cell_length_c     6.75442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.15124
_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 0.26350 0.26350 0.26350 1.00000
  Be2 Be 0.23650 0.73650 0.76350 1.00000
  Be3 Be 0.73650 0.76350 0.23650 1.00000
  Be4 Be 0.76350 0.23650 0.73650 1.00000
  Be5 Be 0.51350 0.01350 0.48650 1.00000
  Be6 Be 0.98650 0.98650 0.98650 1.00000
  Be7 Be 0.01350 0.48650 0.51350 1.00000
  Be8 Be 0.48650 0.51350 0.01350 1.00000
  Cu1 Cu 0.62500 0.62500 0.62500 1.00000
  Cu2 Cu 0.87500 0.37500 0.12500 1.00000
  Cu3 Cu 0.37500 0.12500 0.87500 1.00000
  Cu4 Cu 0.12500 0.87500 0.37500 1.00000
  O1 O 0.12500 0.67623 0.57377 1.00000
  O2 O 0.37500 0.32377 0.07377 1.00000
  O3 O 0.87500 0.17623 0.92623 1.00000
  O4 O 0.62500 0.82377 0.42623 1.00000
  O5 O 0.57377 0.12500 0.67623 1.00000
  O6 O 0.07377 0.37500 0.32377 1.00000
  O7 O 0.92623 0.87500 0.17623 1.00000
  O8 O 0.42623 0.62500 0.82377 1.00000
  O9 O 0.67623 0.57377 0.12500 1.00000
  O10 O 0.32377 0.07377 0.37500 1.00000
  O11 O 0.17623 0.92623 0.87500 1.00000
  O12 O 0.82377 0.42623 0.62500 1.00000
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