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H6PtW

Alexandria ALEX

Alex-ID: agm076049335 · Space group: Pm (#6)

Basic Information

Formula
H6PtW
Alex-ID
agm076049335
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
60.93
ų
Cell a
4.8775
Å
Cell b
4.7393
Å
Cell c
5.5178
Å
α angle
30.97
°
β angle
71.46
°
γ angle
68.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6PtW
H
6.00 · 75.0%
Pt
1.00 · 12.5%
W
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1508
eV/atom
Formation energy
0.0909
eV/atom
Corrected total energy
-37.7528
eV
Raw total energy
-37.7528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3008
eV
DOS at Fermi level
1.1653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_5_spg149

Decomposition

Pt2W H2 W

Computed at

2025-06-26 23:44:20

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: agm076049335).

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 agm076049335
data_agm076049335
_cell_length_a     4.87747
_cell_length_b     4.73934
_cell_length_c     5.51785
_cell_angle_alpha  30.96951
_cell_angle_beta   71.45615
_cell_angle_gamma  68.16554
_cell_volume       60.92647
_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
  H1 H 0.59117 0.20819 0.03282 1.00000
  H2 H 0.42543 0.95934 0.53224 1.00000
  H3 H 0.81665 0.59526 0.53293 1.00000
  H4 H 0.17599 0.22324 0.03089 1.00000
  H5 H 0.48085 0.80116 0.02947 1.00000
  H6 H 0.74355 0.16804 0.53041 1.00000
  Pt1 Pt 0.07233 0.23215 0.53069 1.00000
  W1 W 0.44403 0.56261 0.53055 1.00000
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