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ZnPt10

Alexandria ALEX

Alex-ID: agm047226255 · Space group: C2/m (#12)

Basic Information

Formula
ZnPt10
Alex-ID
agm047226255
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.51
ų
Cell a
7.3967
Å
Cell b
7.3967
Å
Cell c
6.2440
Å
α angle
75.60
°
β angle
104.40
°
γ angle
148.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnPt10
Zn
1.00 · 9.1%
Pt
10.00 · 90.9%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.0988
eV/atom
Corrected total energy
-63.2457
eV
Raw total energy
-63.2457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
15.3718
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB10_21_spg2

Decomposition

ZnPt3 Pt

Computed at

2024-12-24 03:06:09

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: agm047226255).

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 agm047226255
data_agm047226255
_cell_length_a     7.39666
_cell_length_b     7.39666
_cell_length_c     6.24398
_cell_angle_alpha  75.59642
_cell_angle_beta   104.40358
_cell_angle_gamma  148.89265
_cell_volume       170.50639
_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
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.40971 0.59029 0.55611 1.00000
  Pt2 Pt 0.68017 0.31983 0.91080 1.00000
  Pt3 Pt 0.86598 0.13402 0.82530 1.00000
  Pt4 Pt 0.95616 0.04384 0.27150 1.00000
  Pt5 Pt 0.13402 0.86598 0.17470 1.00000
  Pt6 Pt 0.31983 0.68017 0.08920 1.00000
  Pt7 Pt 0.59029 0.40971 0.44389 1.00000
  Pt8 Pt 0.04384 0.95616 0.72850 1.00000
  Pt9 Pt 0.77646 0.22354 0.36726 1.00000
  Pt10 Pt 0.22354 0.77646 0.63274 1.00000
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