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Co3Pt3W2

Alexandria ALEX

Alex-ID: agm009869386 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Co3Pt3W2
Alex-ID
agm009869386
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
109.83
ų
Cell a
3.6866
Å
Cell b
3.8541
Å
Cell c
7.7295
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Pt3W2
Co
3.00 · 37.5%
Pt
3.00 · 37.5%
W
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
-0.0317
eV/atom
Corrected total energy
-65.7955
eV
Raw total energy
-65.7955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.3924
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

Pt2W Co Co3W

Computed at

2024-03-24 20:57:26.264118

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: agm009869386).

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 agm009869386
data_agm009869386
_cell_length_a     3.68665
_cell_length_b     3.85412
_cell_length_c     7.72953
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       109.82725
_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
  Co1 Co 0.50000 0.50000 0.75444 1.00000
  Co2 Co 0.50000 0.50000 0.24556 1.00000
  Co3 Co 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.76212 1.00000
  W2 W 0.00000 0.00000 0.23788 1.00000
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