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ScBe

Alexandria ALEX

Alex-ID: agm004032045 · Space group: R-3m (#166)

Basic Information

Formula
ScBe
Alex-ID
agm004032045
Elements
2
Sites
4
Space group
R-3m (#166)
Crystal system
trigonal
Volume
63.26
ų
Cell a
4.3576
Å
Cell b
4.3576
Å
Cell c
4.3576
Å
α angle
63.67
°
β angle
63.67
°
γ angle
63.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScBe
Sc
2.00 · 50.0%
Be
2.00 · 50.0%

Energy & Stability

Energy above hull
0.4723
eV/atom
Formation energy
0.3474
eV/atom
Corrected total energy
-18.7258
eV
Raw total energy
-18.7258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.8778
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB_2_spg227

Decomposition

ScBe5 Sc

Computed at

2022-10-13 15:04:41

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: agm004032045).

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 agm004032045
data_agm004032045
_cell_length_a     4.35759
_cell_length_b     4.35759
_cell_length_c     4.35759
_cell_angle_alpha  63.67354
_cell_angle_beta   63.67354
_cell_angle_gamma  63.67354
_cell_volume       63.25536
_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
  Sc1 Sc 0.35558 0.35558 0.35558 1.00000
  Sc2 Sc 0.64442 0.64442 0.64442 1.00000
  Be1 Be 0.10146 0.10146 0.10146 1.00000
  Be2 Be 0.89854 0.89854 0.89854 1.00000
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