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HEAS Data Platform · Materials Science Database

Sc2ZnNi5B2

Alexandria ALEX

Alex-ID: agm005137744 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc2ZnNi5B2
Alex-ID
agm005137744
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
235.32
ų
Cell a
3.0534
Å
Cell b
8.7789
Å
Cell c
8.7789
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2ZnNi5B2
Sc
4.00 · 20.0%
Zn
2.00 · 10.0%
Ni
10.00 · 50.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.4756
eV/atom
Corrected total energy
-121.9435
eV
Raw total energy
-121.9435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
12.5997
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

ScZnNi4 Sc3(Ni10B3)2 ScB2

Computed at

2022-07-24 14:30:05.372567

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: agm005137744).

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 agm005137744
data_agm005137744
_cell_length_a     3.05339
_cell_length_b     8.77886
_cell_length_c     8.77886
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.32010
_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 0.67800 0.17800 1.00000
  Sc2 Sc 0.00000 0.32200 0.82200 1.00000
  Sc3 Sc 0.00000 0.17800 0.32200 1.00000
  Sc4 Sc 0.00000 0.82200 0.67800 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.22590 0.06853 1.00000
  Ni2 Ni 0.50000 0.77410 0.93147 1.00000
  Ni3 Ni 0.50000 0.06853 0.77410 1.00000
  Ni4 Ni 0.50000 0.72590 0.43147 1.00000
  Ni5 Ni 0.50000 0.93147 0.22590 1.00000
  Ni6 Ni 0.50000 0.27410 0.56853 1.00000
  Ni7 Ni 0.50000 0.56853 0.72590 1.00000
  Ni8 Ni 0.50000 0.43147 0.27410 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.11829 0.61829 1.00000
  B2 B 0.00000 0.88171 0.38171 1.00000
  B3 B 0.00000 0.61829 0.88171 1.00000
  B4 B 0.00000 0.38171 0.11829 1.00000
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