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Zr3Si23

Alexandria ALEX

Alex-ID: agm003154652 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Zr3Si23
Alex-ID
agm003154652
Elements
2
Sites
52
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
1,008.58
ų
Cell a
10.0285
Å
Cell b
10.0285
Å
Cell c
10.0285
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Si23
Zr
6.00 · 11.5%
Si
46.00 · 88.5%

Energy & Stability

Energy above hull
0.5285
eV/atom
Formation energy
0.3015
eV/atom
Corrected total energy
-285.0719
eV
Raw total energy
-285.0719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0765
eV
DOS at Fermi level
32.1770
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B23_0_spg223

Decomposition

ZrSi2 Si

Computed at

2022-05-05 11:44:04.474394

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: agm003154652).

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 agm003154652
data_agm003154652
_cell_length_a     10.02853
_cell_length_b     10.02853
_cell_length_c     10.02853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1008.58424
_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 0.25000 0.50000 0.00000 1.00000
  Zr2 Zr 0.75000 0.50000 0.00000 1.00000
  Zr3 Zr 0.50000 0.00000 0.25000 1.00000
  Zr4 Zr 0.50000 0.00000 0.75000 1.00000
  Zr5 Zr 0.00000 0.25000 0.50000 1.00000
  Zr6 Zr 0.00000 0.75000 0.50000 1.00000
  Si1 Si 0.25000 0.00000 0.50000 1.00000
  Si2 Si 0.75000 0.00000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.25000 1.00000
  Si4 Si 0.00000 0.50000 0.75000 1.00000
  Si5 Si 0.50000 0.25000 0.00000 1.00000
  Si6 Si 0.50000 0.75000 0.00000 1.00000
  Si7 Si 0.68396 0.68396 0.68396 1.00000
  Si8 Si 0.68396 0.31604 0.31604 1.00000
  Si9 Si 0.31604 0.68396 0.31604 1.00000
  Si10 Si 0.31604 0.31604 0.68396 1.00000
  Si11 Si 0.81604 0.81604 0.81604 1.00000
  Si12 Si 0.81604 0.18396 0.18396 1.00000
  Si13 Si 0.18396 0.81604 0.18396 1.00000
  Si14 Si 0.18396 0.18396 0.81604 1.00000
  Si15 Si 0.31604 0.31604 0.31604 1.00000
  Si16 Si 0.31604 0.68396 0.68396 1.00000
  Si17 Si 0.68396 0.31604 0.68396 1.00000
  Si18 Si 0.68396 0.68396 0.31604 1.00000
  Si19 Si 0.18396 0.18396 0.18396 1.00000
  Si20 Si 0.18396 0.81604 0.81604 1.00000
  Si21 Si 0.81604 0.18396 0.81604 1.00000
  Si22 Si 0.81604 0.81604 0.18396 1.00000
  Si23 Si 0.00000 0.68750 0.88438 1.00000
  Si24 Si 0.00000 0.31250 0.11562 1.00000
  Si25 Si 0.00000 0.68750 0.11562 1.00000
  Si26 Si 0.00000 0.31250 0.88438 1.00000
  Si27 Si 0.68750 0.88438 0.00000 1.00000
  Si28 Si 0.68750 0.11562 0.00000 1.00000
  Si29 Si 0.31250 0.88438 0.00000 1.00000
  Si30 Si 0.31250 0.11562 0.00000 1.00000
  Si31 Si 0.88438 0.00000 0.68750 1.00000
  Si32 Si 0.88438 0.00000 0.31250 1.00000
  Si33 Si 0.11562 0.00000 0.31250 1.00000
  Si34 Si 0.11562 0.00000 0.68750 1.00000
  Si35 Si 0.81250 0.50000 0.61562 1.00000
  Si36 Si 0.81250 0.50000 0.38438 1.00000
  Si37 Si 0.18750 0.50000 0.38438 1.00000
  Si38 Si 0.18750 0.50000 0.61562 1.00000
  Si39 Si 0.50000 0.61562 0.81250 1.00000
  Si40 Si 0.50000 0.38438 0.18750 1.00000
  Si41 Si 0.50000 0.61562 0.18750 1.00000
  Si42 Si 0.50000 0.38438 0.81250 1.00000
  Si43 Si 0.61562 0.81250 0.50000 1.00000
  Si44 Si 0.61562 0.18750 0.50000 1.00000
  Si45 Si 0.38438 0.81250 0.50000 1.00000
  Si46 Si 0.38438 0.18750 0.50000 1.00000
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