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ScBe8Ru3

Alexandria ALEX

Alex-ID: agm006016864 · Space group: P3m1 (#156)

Basic Information

Formula
ScBe8Ru3
Alex-ID
agm006016864
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
122.32
ų
Cell a
4.4012
Å
Cell b
4.4012
Å
Cell c
7.2916
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScBe8Ru3
Sc
1.00 · 8.3%
Be
8.00 · 66.7%
Ru
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.3805
eV/atom
Corrected total energy
-68.5345
eV
Raw total energy
-68.5345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

ScBe4Ru Be3Ru Sc3Ru2

Computed at

2023-09-07 17:50:34.997249

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: agm006016864).

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 agm006016864
data_agm006016864
_cell_length_a     4.40120
_cell_length_b     4.40120
_cell_length_c     7.29157
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       122.31920
_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 0.56579 1.00000
  Be1 Be 0.33333 0.66667 0.49334 1.00000
  Be2 Be 0.33333 0.66667 0.99958 1.00000
  Be3 Be 0.50332 0.00663 0.76519 1.00000
  Be4 Be 0.50332 0.49668 0.76519 1.00000
  Be5 Be 0.99337 0.49668 0.76519 1.00000
  Be6 Be 0.16601 0.33203 0.23720 1.00000
  Be7 Be 0.16601 0.83399 0.23720 1.00000
  Be8 Be 0.66797 0.83399 0.23720 1.00000
  Ru1 Ru 0.66667 0.33333 0.43104 1.00000
  Ru2 Ru 0.66667 0.33333 0.06721 1.00000
  Ru3 Ru 0.00000 0.00000 0.93592 1.00000
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