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ZnMoPt4

Alexandria ALEX

Alex-ID: agm070224935 · Space group: P4/mmm (#123)

Basic Information

Formula
ZnMoPt4
Alex-ID
agm070224935
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
91.38
ų
Cell a
2.7848
Å
Cell b
2.7848
Å
Cell c
11.7825
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnMoPt4
Zn
1.00 · 16.7%
Mo
1.00 · 16.7%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.3401
eV/atom
Corrected total energy
-38.5018
eV
Raw total energy
-38.5018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0372
eV
DOS at Fermi level
4.0486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_182_spg123

Decomposition

ZnMoPt6 MoPt2 ZnPt

Computed at

2025-04-16 18:57:47

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: agm070224935).

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 agm070224935
data_agm070224935
_cell_length_a     2.78485
_cell_length_b     2.78485
_cell_length_c     11.78250
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       91.37773
_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 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.16459 1.00000
  Pt2 Pt 0.50000 0.50000 0.65551 1.00000
  Pt3 Pt 0.50000 0.50000 0.34449 1.00000
  Pt4 Pt 0.00000 0.00000 0.83541 1.00000
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