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Cu2Pt8W

Alexandria ALEX

Alex-ID: agm005966466 · Space group: Cmmm (#65)

Basic Information

Formula
Cu2Pt8W
Alex-ID
agm005966466
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
172.02
ų
Cell a
4.0284
Å
Cell b
6.6557
Å
Cell c
6.6557
Å
α angle
105.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Pt8W
W
1.00 · 9.1%
Pt
8.00 · 72.7%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1530
eV/atom
Formation energy
-0.0242
eV/atom
Corrected total energy
-70.2438
eV
Raw total energy
-70.2438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
11.2380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_445_spg12

Decomposition

CuPt6W Pt8W CuPt

Computed at

2023-10-12 10:23:31.707648

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: agm005966466).

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 agm005966466
data_agm005966466
_cell_length_a     4.02835
_cell_length_b     6.65571
_cell_length_c     6.65573
_cell_angle_alpha  105.43143
_cell_angle_beta   89.99753
_cell_angle_gamma  89.99757
_cell_volume       172.01734
_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
  W1 W 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.99997 0.95804 0.69622 1.00000
  Pt2 Pt 0.99997 0.69622 0.95804 1.00000
  Pt3 Pt 0.49995 0.66805 0.66805 1.00000
  Pt4 Pt 0.50000 0.25018 0.74982 1.00000
  Pt5 Pt 0.50000 0.74982 0.25018 1.00000
  Pt6 Pt 0.50005 0.33195 0.33195 1.00000
  Pt7 Pt 0.00003 0.30378 0.04196 1.00000
  Pt8 Pt 0.00003 0.04196 0.30378 1.00000
  Cu1 Cu 1.00000 0.61395 0.38605 1.00000
  Cu2 Cu 0.00000 0.38605 0.61395 1.00000
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