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ScBe6

Alexandria ALEX

Alex-ID: agm003299527 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
ScBe6
Alex-ID
agm003299527
Elements
2
Sites
7
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
103.92
ų
Cell a
4.7015
Å
Cell b
4.7015
Å
Cell c
4.7015
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScBe6
Sc
1.00 · 14.3%
Be
6.00 · 85.7%

Energy & Stability

Energy above hull
1.1662
eV/atom
Formation energy
0.9653
eV/atom
Corrected total energy
-21.9317
eV
Raw total energy
-21.9317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_21_spg221

Decomposition

Sc2Be17 ScBe5

Computed at

2022-01-17 14:26:42.348377

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: agm003299527).

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 agm003299527
data_agm003299527
_cell_length_a     4.70150
_cell_length_b     4.70150
_cell_length_c     4.70150
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       103.92221
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.19565 0.50000 0.50000 1.00000
  Be2 Be 0.50000 0.50000 0.80435 1.00000
  Be3 Be 0.50000 0.50000 0.19565 1.00000
  Be4 Be 0.50000 0.19565 0.50000 1.00000
  Be5 Be 0.50000 0.80435 0.50000 1.00000
  Be6 Be 0.80435 0.50000 0.50000 1.00000
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