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Sc(Co2B)4

Alexandria ALEX

Alex-ID: agm003671948 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc(Co2B)4
Alex-ID
agm003671948
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
121.50
ų
Cell a
4.3395
Å
Cell b
5.7189
Å
Cell c
5.7189
Å
α angle
81.72
°
β angle
67.70
°
γ angle
67.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(Co2B)4
Sc
1.00 · 7.7%
Co
8.00 · 61.5%
B
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2213
eV/atom
Formation energy
-0.1461
eV/atom
Corrected total energy
-91.9307
eV
Raw total energy
-91.9307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4012
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

ScCo3B2 CoB Co

Computed at

2022-04-20 20:41:29.014716

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: agm003671948).

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 agm003671948
data_agm003671948
_cell_length_a     4.33951
_cell_length_b     5.71894
_cell_length_c     5.71894
_cell_angle_alpha  81.72393
_cell_angle_beta   67.70360
_cell_angle_gamma  67.70360
_cell_volume       121.49929
_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 0.00000 0.00000 1.00000
  Co1 Co 1.00000 0.34193 0.65807 1.00000
  Co2 Co 0.00000 0.65807 0.34193 1.00000
  Co3 Co 0.34193 0.65807 0.65807 1.00000
  Co4 Co 0.65807 0.34193 0.34193 1.00000
  Co5 Co 0.50000 0.77605 0.22395 1.00000
  Co6 Co 0.50000 0.22395 0.77605 1.00000
  Co7 Co 0.27605 0.22395 0.22395 1.00000
  Co8 Co 0.72395 0.77605 0.77605 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
  B2 B 0.50000 0.00000 0.50000 1.00000
  B3 B 0.00000 0.50000 0.00000 1.00000
  B4 B 0.50000 0.50000 0.00000 1.00000
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