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Be4SbO7

Alexandria ALEX

Alex-ID: agm006043540 · Space group: F-43m (#216)

Basic Information

Formula
Be4SbO7
Alex-ID
agm006043540
Elements
3
Sites
12
Space group
F-43m (#216)
Crystal system
cubic
Volume
115.17
ų
Cell a
5.4612
Å
Cell b
5.4612
Å
Cell c
5.4612
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4SbO7
Be
4.00 · 33.3%
Sb
1.00 · 8.3%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-2.5912
eV/atom
Corrected total energy
-84.8289
eV
Raw total energy
-79.9129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1763
Total magnetisation
1.0261
μB

Additional Information

Prototype ID

AB4C7_6_spg216

Decomposition

BeO6 Sb2O5 BeO

Computed at

2023-08-13 01:36:40.583016

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: agm006043540).

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 agm006043540
data_agm006043540
_cell_length_a     5.46117
_cell_length_b     5.46117
_cell_length_c     5.46117
_cell_angle_alpha  60.00000
_cell_angle_beta   59.99999
_cell_angle_gamma  60.00000
_cell_volume       115.17064
_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 0.37353 0.87942 0.37353 1.00000
  Be2 Be 0.37353 0.37353 0.87942 1.00000
  Be3 Be 0.87942 0.37353 0.37353 1.00000
  Be4 Be 0.37353 0.37353 0.37353 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25865 0.74135 0.74135 1.00000
  O2 O 0.74135 0.74135 0.25865 1.00000
  O3 O 0.25865 0.74135 0.25865 1.00000
  O4 O 0.25000 0.25000 0.25000 1.00000
  O5 O 0.74135 0.25865 0.25865 1.00000
  O6 O 0.74135 0.25865 0.74135 1.00000
  O7 O 0.25865 0.25865 0.74135 1.00000
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