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Zr3H9W2

Alexandria ALEX

Alex-ID: agm006197697 · Space group: P-3m1 (#164)

Basic Information

Formula
Zr3H9W2
Alex-ID
agm006197697
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
126.62
ų
Cell a
4.9215
Å
Cell b
4.9230
Å
Cell c
6.0337
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3H9W2
W
2.00 · 14.3%
Zr
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2111
eV/atom
Formation energy
-0.2182
eV/atom
Corrected total energy
-83.7629
eV
Raw total energy
-83.7629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_88_spg5

Decomposition

Zr4H15 ZrH2 W

Computed at

2024-02-02 13:22:45

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: agm006197697).

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 agm006197697
data_agm006197697
_cell_length_a     4.92153
_cell_length_b     4.92303
_cell_length_c     6.03369
_cell_angle_alpha  89.99991
_cell_angle_beta   89.99858
_cell_angle_gamma  119.98902
_cell_volume       126.61763
_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 0.33333 0.66666 0.81511 1.00000
  W2 W 0.66667 0.33334 0.18489 1.00000
  Zr1 Zr 0.33338 0.66680 0.33368 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Zr3 Zr 0.66662 0.33320 0.66632 1.00000
  H1 H 0.84407 0.68813 0.34961 1.00000
  H2 H 0.84404 0.15593 0.34973 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.15596 0.84407 0.65027 1.00000
  H5 H 0.68812 0.84408 0.65028 1.00000
  H6 H 0.31188 0.15592 0.34972 1.00000
  H7 H 0.15593 0.31187 0.65039 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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