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Zr3(ScSi2)2

Alexandria ALEX

Alex-ID: agm005678965 · Space group: P2_1/c (#14)

Basic Information

Formula
Zr3(ScSi2)2
Alex-ID
agm005678965
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
342.01
ų
Cell a
6.9621
Å
Cell b
7.1694
Å
Cell c
7.1929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(ScSi2)2
Zr
6.00 · 33.3%
Sc
4.00 · 22.2%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.8363
eV/atom
Corrected total energy
-135.0517
eV
Raw total energy
-135.0517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
14.0717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1306_spg14

Decomposition

Sc5Si3 Zr3Si2 ZrSi

Computed at

2023-06-28 08:45:03.077209

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: agm005678965).

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 agm005678965
data_agm005678965
_cell_length_a     6.96210
_cell_length_b     7.16942
_cell_length_c     7.19286
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  107.70987
_cell_volume       342.01139
_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
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.74823 0.24895 0.81674 1.00000
  Zr4 Zr 0.75177 0.75105 0.31674 1.00000
  Zr5 Zr 0.25177 0.75105 0.18326 1.00000
  Zr6 Zr 0.24823 0.24895 0.68326 1.00000
  Sc1 Sc 0.57755 0.19481 0.32443 1.00000
  Sc2 Sc 0.92245 0.80519 0.82443 1.00000
  Sc3 Sc 0.42245 0.80519 0.67557 1.00000
  Sc4 Sc 0.07755 0.19481 0.17557 1.00000
  Si1 Si 0.86779 0.08135 0.52507 1.00000
  Si2 Si 0.63221 0.91865 0.02507 1.00000
  Si3 Si 0.13221 0.91865 0.47493 1.00000
  Si4 Si 0.36779 0.08135 0.97493 1.00000
  Si5 Si 0.87311 0.48513 0.12350 1.00000
  Si6 Si 0.62689 0.51487 0.62350 1.00000
  Si7 Si 0.12689 0.51487 0.87650 1.00000
  Si8 Si 0.37311 0.48513 0.37650 1.00000
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