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ZrPtW2

Alexandria ALEX

Alex-ID: agm004363395 · Space group: C2/m (#12)

Basic Information

Formula
ZrPtW2
Alex-ID
agm004363395
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
69.24
ų
Cell a
5.2088
Å
Cell b
5.2088
Å
Cell c
5.0269
Å
α angle
79.12
°
β angle
79.12
°
γ angle
31.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPtW2
Pt
1.00 · 25.0%
W
2.00 · 50.0%
Zr
1.00 · 25.0%

Energy & Stability

Energy above hull
0.5084
eV/atom
Formation energy
-0.0268
eV/atom
Corrected total energy
-40.6496
eV
Raw total energy
-40.6496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1056
eV
DOS at Fermi level
3.6870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6951_spg8

Decomposition

ZrPt W

Computed at

2023-02-25 15:14:45.784985

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: agm004363395).

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 agm004363395
data_agm004363395
_cell_length_a     5.20882
_cell_length_b     5.20882
_cell_length_c     5.02685
_cell_angle_alpha  79.12356
_cell_angle_beta   79.12356
_cell_angle_gamma  31.17722
_cell_volume       69.23813
_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
  Pt1 Pt 0.75000 0.75000 0.75000 1.00000
  W1 W 0.01333 0.01333 0.98817 1.00000
  W2 W 0.48667 0.48667 0.51183 1.00000
  Zr1 Zr 0.25000 0.25000 0.25000 1.00000
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