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Dy2(H3W)3

Alexandria ALEX

Alex-ID: agm006197848 · Space group: P1 (#1)

Basic Information

Formula
Dy2(H3W)3
Alex-ID
agm006197848
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
131.15
ų
Cell a
4.8015
Å
Cell b
4.8202
Å
Cell c
6.6546
Å
α angle
91.57
°
β angle
89.34
°
γ angle
121.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2(H3W)3
Dy
2.00 · 14.3%
W
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2433
eV/atom
Formation energy
-0.1636
eV/atom
Corrected total energy
-79.5155
eV
Raw total energy
-79.5155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_506_spg12

Decomposition

DyH3 H2 W

Computed at

2024-02-01 21:43:56

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: agm006197848).

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 agm006197848
data_agm006197848
_cell_length_a     4.80150
_cell_length_b     4.82016
_cell_length_c     6.65458
_cell_angle_alpha  91.57488
_cell_angle_beta   89.34441
_cell_angle_gamma  121.58248
_cell_volume       131.15203
_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
  Dy1 Dy 0.35461 0.65894 0.65941 1.00000
  Dy2 Dy 0.67978 0.33106 0.34516 1.00000
  W1 W 0.35131 0.65706 0.14635 1.00000
  W2 W 0.98328 0.99000 0.00794 1.00000
  W3 W 0.67417 0.32327 0.84942 1.00000
  H1 H 0.75738 0.85608 0.27104 1.00000
  H2 H 0.24245 0.80955 0.36854 1.00000
  H3 H 0.40826 0.05691 0.06948 1.00000
  H4 H 0.84243 0.18374 0.64759 1.00000
  H5 H 0.84467 0.64473 0.66135 1.00000
  H6 H 0.21624 0.35387 0.34219 1.00000
  H7 H 0.37855 0.15868 0.64266 1.00000
  H8 H 0.94074 0.58856 0.07646 1.00000
  H9 H 0.32613 0.38754 0.91241 1.00000
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