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Sc2MnCo2B2Ru3

Alexandria ALEX

Alex-ID: agm010823014 · Space group: Pbam (#55)

Basic Information

Formula
Sc2MnCo2B2Ru3
Alex-ID
agm010823014
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
249.24
ų
Cell a
2.9963
Å
Cell b
9.2858
Å
Cell c
8.9578
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2MnCo2B2Ru3
Sc
4.00 · 20.0%
Mn
2.00 · 10.0%
Co
4.00 · 20.0%
B
4.00 · 20.0%
Ru
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.4416
eV/atom
Corrected total energy
-163.3571
eV
Raw total energy
-163.3571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
14.3113
Total magnetisation
5.1948
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

Sc2MnCo(BRu2)2 Sc2MnCo5B2

Computed at

2024-04-06 15:33:07

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: agm010823014).

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 agm010823014
data_agm010823014
_cell_length_a     2.99634
_cell_length_b     9.28575
_cell_length_c     8.95782
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.23604
_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 0.32291 0.82677 1.00000
  Sc2 Sc 0.00000 0.67709 0.17323 1.00000
  Sc3 Sc 0.00000 0.82291 0.67323 1.00000
  Sc4 Sc 0.00000 0.17709 0.32677 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.42769 0.28727 1.00000
  Co2 Co 0.50000 0.57231 0.71273 1.00000
  Co3 Co 0.50000 0.92769 0.21273 1.00000
  Co4 Co 0.50000 0.07231 0.78727 1.00000
  B1 B 0.00000 0.88061 0.36581 1.00000
  B2 B 0.00000 0.11939 0.63419 1.00000
  B3 B 0.00000 0.38061 0.13419 1.00000
  B4 B 0.00000 0.61939 0.86581 1.00000
  Ru1 Ru 0.50000 0.71346 0.42665 1.00000
  Ru2 Ru 0.50000 0.28654 0.57335 1.00000
  Ru3 Ru 0.50000 0.78654 0.92665 1.00000
  Ru4 Ru 0.50000 0.21346 0.07335 1.00000
  Ru5 Ru 0.50000 0.50000 0.00000 1.00000
  Ru6 Ru 0.50000 0.00000 0.50000 1.00000
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