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Sc2ZnCo5B2

Alexandria ALEX

Alex-ID: agm005137955 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc2ZnCo5B2
Alex-ID
agm005137955
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
226.35
ų
Cell a
2.9456
Å
Cell b
8.7661
Å
Cell c
8.7661
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2ZnCo5B2
Sc
4.00 · 20.0%
Zn
2.00 · 10.0%
Co
10.00 · 50.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4691
eV/atom
Corrected total energy
-135.0335
eV
Raw total energy
-135.0335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.6943
Total magnetisation
-0.0121
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Sc2ZnCo5B2

Computed at

2022-07-14 14:10:03.172808

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: agm005137955).

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 agm005137955
data_agm005137955
_cell_length_a     2.94564
_cell_length_b     8.76607
_cell_length_c     8.76607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.35453
_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 0.67593 0.17593 1.00000
  Sc2 Sc 0.00000 0.32407 0.82407 1.00000
  Sc3 Sc 0.00000 0.17593 0.32407 1.00000
  Sc4 Sc 0.00000 0.82407 0.67593 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.22347 0.06883 1.00000
  Co2 Co 0.50000 0.77653 0.93117 1.00000
  Co3 Co 0.50000 0.06883 0.77653 1.00000
  Co4 Co 0.50000 0.72347 0.43117 1.00000
  Co5 Co 0.50000 0.93117 0.22347 1.00000
  Co6 Co 0.50000 0.27653 0.56883 1.00000
  Co7 Co 0.50000 0.56883 0.72347 1.00000
  Co8 Co 0.50000 0.43117 0.27653 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.12134 0.62134 1.00000
  B2 B 0.00000 0.87866 0.37866 1.00000
  B3 B 0.00000 0.62134 0.87866 1.00000
  B4 B 0.00000 0.37866 0.12134 1.00000
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