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Zr3Si3Pt8

Alexandria ALEX

Alex-ID: agm009541334 · Space group: Immm (#71)

Basic Information

Formula
Zr3Si3Pt8
Alex-ID
agm009541334
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
236.66
ų
Cell a
7.9490
Å
Cell b
7.9490
Å
Cell c
7.9490
Å
α angle
150.84
°
β angle
95.88
°
γ angle
91.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Si3Pt8
Zr
3.00 · 21.4%
Si
3.00 · 21.4%
Pt
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2427
eV/atom
Formation energy
-0.7626
eV/atom
Corrected total energy
-101.2942
eV
Raw total energy
-101.2942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
4.8183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_42_spg71

Decomposition

ZrSiPt5 ZrSiPt

Computed at

2024-04-06 15:05:33

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: agm009541334).

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 agm009541334
data_agm009541334
_cell_length_a     7.94899
_cell_length_b     7.94899
_cell_length_c     7.94899
_cell_angle_alpha  150.83774
_cell_angle_beta   95.87602
_cell_angle_gamma  91.39705
_cell_volume       236.65935
_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 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.79244 0.79244 0.00000 1.00000
  Zr3 Zr 0.20756 0.20756 0.00000 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  Si2 Si 0.81240 0.00000 0.81240 1.00000
  Si3 Si 0.18760 0.00000 0.18760 1.00000
  Pt1 Pt 0.31513 0.62889 0.68625 1.00000
  Pt2 Pt 0.68487 0.37111 0.31375 1.00000
  Pt3 Pt 0.94264 0.62889 0.31375 1.00000
  Pt4 Pt 0.05736 0.37111 0.68625 1.00000
  Pt5 Pt 0.49316 0.86590 0.62727 1.00000
  Pt6 Pt 0.50684 0.13410 0.37273 1.00000
  Pt7 Pt 0.23863 0.86590 0.37273 1.00000
  Pt8 Pt 0.76137 0.13410 0.62727 1.00000
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