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Sc2AlNi2B2Ru3

Alexandria ALEX

Alex-ID: agm010758345 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Sc2AlNi2B2Ru3
Alex-ID
agm010758345
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
255.05
ų
Cell a
3.0380
Å
Cell b
8.9458
Å
Cell c
9.3847
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2AlNi2B2Ru3
Sc
4.00 · 20.0%
Al
2.00 · 10.0%
Ni
4.00 · 20.0%
B
4.00 · 20.0%
Ru
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.6586
eV/atom
Corrected total energy
-151.4898
eV
Raw total energy
-151.4898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

Sc2AlNi2B2Ru3

Computed at

2024-04-06 15:32:38

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: agm010758345).

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 agm010758345
data_agm010758345
_cell_length_a     3.03801
_cell_length_b     8.94581
_cell_length_c     9.38474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.05333
_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 0.17159 0.67609 1.00000
  Sc2 Sc 0.00000 0.82841 0.32391 1.00000
  Sc3 Sc 0.00000 0.32841 0.17609 1.00000
  Sc4 Sc 0.00000 0.67159 0.82391 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.71578 0.57250 1.00000
  Ni2 Ni 0.50000 0.28422 0.42750 1.00000
  Ni3 Ni 0.50000 0.78422 0.07250 1.00000
  Ni4 Ni 0.50000 0.21578 0.92750 1.00000
  B1 B 0.00000 0.62404 0.12640 1.00000
  B2 B 0.00000 0.37596 0.87360 1.00000
  B3 B 0.00000 0.87596 0.62640 1.00000
  B4 B 0.00000 0.12404 0.37360 1.00000
  Ru1 Ru 0.50000 0.57641 0.28591 1.00000
  Ru2 Ru 0.50000 0.42359 0.71409 1.00000
  Ru3 Ru 0.50000 0.07641 0.21409 1.00000
  Ru4 Ru 0.50000 0.92359 0.78591 1.00000
  Ru5 Ru 0.50000 0.00000 0.50000 1.00000
  Ru6 Ru 0.50000 0.50000 0.00000 1.00000
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