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Sc5NbCo6

Alexandria ALEX

Alex-ID: agm006110143 · Space group: Immm (#71)

Basic Information

Formula
Sc5NbCo6
Alex-ID
agm006110143
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
182.30
ų
Cell a
4.4156
Å
Cell b
6.2308
Å
Cell c
7.6486
Å
α angle
65.96
°
β angle
73.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5NbCo6
Sc
5.00 · 41.7%
Nb
1.00 · 8.3%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.3220
eV/atom
Corrected total energy
-88.3345
eV
Raw total energy
-88.3345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
4.4365
Total magnetisation
2.5030
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

ScCo2 Nb2Co ScCo

Computed at

2023-09-05 16:31:31.101673

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: agm006110143).

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 agm006110143
data_agm006110143
_cell_length_a     4.41562
_cell_length_b     6.23079
_cell_length_c     7.64858
_cell_angle_alpha  65.96374
_cell_angle_beta   73.19483
_cell_angle_gamma  89.99977
_cell_volume       182.30279
_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 0.66968 0.16935 0.66127 1.00000
  Sc2 Sc 0.33414 0.33415 0.33173 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.66586 0.66585 0.66827 1.00000
  Sc5 Sc 0.33032 0.83065 0.33873 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.83954 0.59855 0.32008 1.00000
  Co2 Co 0.83954 0.08142 0.32008 1.00000
  Co3 Co 0.50001 0.76729 0.00000 1.00000
  Co4 Co 0.49999 0.23271 1.00000 1.00000
  Co5 Co 0.16046 0.91858 0.67992 1.00000
  Co6 Co 0.16046 0.40145 0.67992 1.00000
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