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Be2SbN

Alexandria ALEX

Alex-ID: agm002801649 · Space group: I-42d (#122)

Basic Information

Formula
Be2SbN
Alex-ID
agm002801649
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
107.39
ų
Cell a
5.1379
Å
Cell b
5.1379
Å
Cell c
5.4542
Å
α angle
61.90
°
β angle
61.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2SbN
Sb
2.00 · 25.0%
Be
4.00 · 50.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4766
eV/atom
Formation energy
-0.2951
eV/atom
Corrected total energy
-41.4156
eV
Raw total energy
-41.4156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.0864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Be Sb Be3N2

Computed at

2016-03-17 00:50:42

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: agm002801649).

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 agm002801649
data_agm002801649
_cell_length_a     5.13785
_cell_length_b     5.13785
_cell_length_c     5.45424
_cell_angle_alpha  61.90098
_cell_angle_beta   61.90098
_cell_angle_gamma  90.00000
_cell_volume       107.38939
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Be1 Be 0.44545 0.12500 0.25000 1.00000
  Be2 Be 0.30455 0.62500 0.25000 1.00000
  Be3 Be 0.37500 0.55455 0.75000 1.00000
  Be4 Be 0.87500 0.69545 0.75000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
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