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Zr3(ZnPt2)2

Alexandria ALEX

Alex-ID: agm005646276 · Space group: C2/m (#12)

Basic Information

Formula
Zr3(ZnPt2)2
Alex-ID
agm005646276
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.93
ų
Cell a
4.7301
Å
Cell b
4.7446
Å
Cell c
8.4770
Å
α angle
99.47
°
β angle
90.00
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(ZnPt2)2
Zr
3.00 · 33.3%
Zn
2.00 · 22.2%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-0.8220
eV/atom
Corrected total energy
-59.9510
eV
Raw total energy
-59.9510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0795
eV
DOS at Fermi level
6.0937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_273_spg12

Decomposition

ZrZnPt ZrZnPt2 ZrPt

Computed at

2023-06-29 07:25:27.797536

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: agm005646276).

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 agm005646276
data_agm005646276
_cell_length_a     4.73008
_cell_length_b     4.74456
_cell_length_c     8.47700
_cell_angle_alpha  99.46520
_cell_angle_beta   90.00003
_cell_angle_gamma  119.89916
_cell_volume       161.92695
_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 0.62567 0.25134 0.74161 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Zr3 Zr 0.37433 0.74866 0.25839 1.00000
  Zn1 Zn 0.73133 0.46266 0.40189 1.00000
  Zn2 Zn 0.26867 0.53734 0.59811 1.00000
  Pt1 Pt 0.68299 0.36597 0.07295 1.00000
  Pt2 Pt 0.31701 0.63403 0.92705 1.00000
  Pt3 Pt 0.94989 0.89978 0.66600 1.00000
  Pt4 Pt 0.05011 0.10022 0.33400 1.00000
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