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H9Pd2W3

Alexandria ALEX

Alex-ID: agm006197447 · Space group: P1 (#1)

Basic Information

Formula
H9Pd2W3
Alex-ID
agm006197447
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.90
ų
Cell a
4.7070
Å
Cell b
5.2080
Å
Cell c
5.5839
Å
α angle
94.02
°
β angle
85.48
°
γ angle
120.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H9Pd2W3
Pd
2.00 · 14.3%
W
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1916
eV/atom
Formation energy
0.1229
eV/atom
Corrected total energy
-76.6822
eV
Raw total energy
-76.6822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1453_spg1

Decomposition

H4Pd H2 W

Computed at

2024-02-02 07:29:20

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: agm006197447).

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 agm006197447
data_agm006197447
_cell_length_a     4.70698
_cell_length_b     5.20805
_cell_length_c     5.58388
_cell_angle_alpha  94.02280
_cell_angle_beta   85.48081
_cell_angle_gamma  120.17219
_cell_volume       117.89704
_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
  Pd1 Pd 0.36460 0.77801 0.61906 1.00000
  Pd2 Pd 0.73938 0.49596 0.40921 1.00000
  W1 W 0.32070 0.58607 0.12430 1.00000
  W2 W 0.05255 0.94953 0.06097 1.00000
  W3 W 0.69490 0.36966 0.89148 1.00000
  H1 H 0.69294 0.86783 0.29505 1.00000
  H2 H 0.12918 0.25392 0.30519 1.00000
  H3 H 0.47801 0.02486 0.08913 1.00000
  H4 H 0.90948 0.74712 0.77097 1.00000
  H5 H 0.73044 0.20494 0.58802 1.00000
  H6 H 0.15334 0.82550 0.34249 1.00000
  H7 H 0.28805 0.09684 0.77227 1.00000
  H8 H 0.00849 0.26298 0.93438 1.00000
  H9 H 0.43794 0.53679 0.79749 1.00000
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