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V3(ZnPt)2

Alexandria ALEX

Alex-ID: agm010121071 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
V3(ZnPt)2
Alex-ID
agm010121071
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
100.89
ų
Cell a
9.4550
Å
Cell b
9.4550
Å
Cell c
2.6643
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3(ZnPt)2
V
3.00 · 42.9%
Zn
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2406
eV/atom
Formation energy
-0.1923
eV/atom
Corrected total energy
-43.4346
eV
Raw total energy
-43.4346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Zn2Pt V3Pt

Computed at

2024-07-14 06:48:26.627451

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: agm010121071).

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 agm010121071
data_agm010121071
_cell_length_a     9.45503
_cell_length_b     9.45503
_cell_length_c     2.66429
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.93926
_cell_volume       100.88826
_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
  V1 V 0.14463 0.85537 0.00000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.85537 0.14463 0.00000 1.00000
  Zn1 Zn 0.43257 0.56743 0.50000 1.00000
  Zn2 Zn 0.56743 0.43257 0.50000 1.00000
  Pt1 Pt 0.29610 0.70390 0.50000 1.00000
  Pt2 Pt 0.70390 0.29610 0.50000 1.00000
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