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Sc2Be5NiRu2

Alexandria ALEX

Alex-ID: agm005134399 · Space group: P4/mbm (#127)

Basic Information

Formula
Sc2Be5NiRu2
Alex-ID
agm005134399
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
250.32
ų
Cell a
3.0135
Å
Cell b
9.1141
Å
Cell c
9.1141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Be5NiRu2
Sc
4.00 · 20.0%
Be
10.00 · 50.0%
Ni
2.00 · 10.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2373
eV/atom
Formation energy
-0.2048
eV/atom
Corrected total energy
-115.3545
eV
Raw total energy
-115.3545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
12.0870
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Sc2NiRu ScBe4Ru Be3Ru BeNi

Computed at

2022-07-14 16:04:58.057494

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: agm005134399).

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 agm005134399
data_agm005134399
_cell_length_a     3.01348
_cell_length_b     9.11406
_cell_length_c     9.11406
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.31802
_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 0.67834 0.17834 1.00000
  Sc2 Sc 0.00000 0.32166 0.82166 1.00000
  Sc3 Sc 0.00000 0.17834 0.32166 1.00000
  Sc4 Sc 0.00000 0.82166 0.67834 1.00000
  Be1 Be 0.50000 0.18102 0.04930 1.00000
  Be2 Be 0.50000 0.81898 0.95070 1.00000
  Be3 Be 0.50000 0.04930 0.81898 1.00000
  Be4 Be 0.50000 0.68102 0.45070 1.00000
  Be5 Be 0.50000 0.95070 0.18102 1.00000
  Be6 Be 0.50000 0.31898 0.54930 1.00000
  Be7 Be 0.50000 0.54930 0.68102 1.00000
  Be8 Be 0.50000 0.45070 0.31898 1.00000
  Be9 Be 0.50000 0.50000 0.00000 1.00000
  Be10 Be 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.13128 0.63128 1.00000
  Ru2 Ru 0.00000 0.86872 0.36872 1.00000
  Ru3 Ru 0.00000 0.63128 0.86872 1.00000
  Ru4 Ru 0.00000 0.36872 0.13128 1.00000
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