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Mo6Pt8W

Alexandria ALEX

Alex-ID: agm072935486 · Space group: P-1 (#2)

Basic Information

Formula
Mo6Pt8W
Alex-ID
agm072935486
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
233.62
ų
Cell a
4.8170
Å
Cell b
6.3159
Å
Cell c
8.4630
Å
α angle
94.40
°
β angle
107.34
°
γ angle
105.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo6Pt8W
Mo
6.00 · 40.0%
Pt
8.00 · 53.3%
W
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-0.2501
eV/atom
Corrected total energy
-130.3950
eV
Raw total energy
-130.3950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
10.5254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_66_spg148

Decomposition

Pt2W MoPt

Computed at

2024-10-06 18:59:07.209400

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: agm072935486).

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 agm072935486
data_agm072935486
_cell_length_a     4.81704
_cell_length_b     6.31587
_cell_length_c     8.46300
_cell_angle_alpha  94.39594
_cell_angle_beta   107.33897
_cell_angle_gamma  105.33792
_cell_volume       233.61720
_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
  Mo1 Mo 0.58256 0.58874 0.79293 1.00000
  Mo2 Mo 0.73420 0.39683 0.53023 1.00000
  Mo3 Mo 0.78980 0.80209 0.39416 1.00000
  Mo4 Mo 0.41744 0.41126 0.20707 1.00000
  Mo5 Mo 0.26580 0.60317 0.46977 1.00000
  Mo6 Mo 0.21020 0.19791 0.60584 1.00000
  Pt1 Pt 0.12168 0.79444 0.72949 1.00000
  Pt2 Pt 0.87832 0.20556 0.27051 1.00000
  Pt3 Pt 0.93451 0.60461 0.13463 1.00000
  Pt4 Pt 0.67055 0.99523 0.66661 1.00000
  Pt5 Pt 0.52958 0.20057 0.93586 1.00000
  Pt6 Pt 0.06549 0.39539 0.86537 1.00000
  Pt7 Pt 0.32945 0.00477 0.33339 1.00000
  Pt8 Pt 0.47042 0.79943 0.06414 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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