Sc2CrCo3(BRu)2

Alexandria ALEX

Alex-ID: agm010716769 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Sc2CrCo3(BRu)2

Alex-ID

agm010716769

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

238.92

Å³

Cell a

2.9694

Cell b

8.8524

Cell c

9.0891

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sc2CrCo3(BRu)2

4.00 · 20.0%

2.00 · 10.0%

6.00 · 30.0%

4.00 · 20.0%

Energy & Stability

Energy above hull

0.0168

eV/atom

Formation energy

-0.4456

eV/atom

Corrected total energy

-160.0412

Raw total energy

-160.0412

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0043

DOS at Fermi level

10.9655

Total magnetisation

2.7329

μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

Sc2Co3Ru Sc2CrCo(BRu2)2 ScCo3B2 Cr2B Co

Computed at

2024-05-09 10:19:24.988798

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: agm010716769).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010716769
data_agm010716769
_cell_length_a     2.96936
_cell_length_b     8.85243
_cell_length_c     9.08914
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.91776
_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 0.50000 0.32369 0.82447 1.00000
  Sc2 Sc 0.50000 0.67631 0.17553 1.00000
  Sc3 Sc 0.50000 0.82369 0.67553 1.00000
  Sc4 Sc 0.50000 0.17631 0.32447 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.72053 0.43394 1.00000
  Co2 Co 0.00000 0.27947 0.56606 1.00000
  Co3 Co 0.00000 0.77947 0.93394 1.00000
  Co4 Co 0.00000 0.22053 0.06606 1.00000
  Co5 Co 0.00000 0.50000 0.00000 1.00000
  Co6 Co 0.00000 0.00000 0.50000 1.00000
  B1 B 0.50000 0.87582 0.38857 1.00000
  B2 B 0.50000 0.12418 0.61143 1.00000
  B3 B 0.50000 0.37582 0.11143 1.00000
  B4 B 0.50000 0.62418 0.88857 1.00000
  Ru1 Ru 0.00000 0.43384 0.28151 1.00000
  Ru2 Ru 0.00000 0.56616 0.71849 1.00000
  Ru3 Ru 0.00000 0.93384 0.21849 1.00000
  Ru4 Ru 0.00000 0.06616 0.78151 1.00000

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