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Dy(MoH4)2

Alexandria ALEX

Alex-ID: agm006687293 · Space group: Amm2 (#38)

Basic Information

Formula
Dy(MoH4)2
Alex-ID
agm006687293
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
86.62
ų
Cell a
4.7849
Å
Cell b
4.7849
Å
Cell c
4.3957
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(MoH4)2
Dy
1.00 · 9.1%
Mo
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
-0.1703
eV/atom
Corrected total energy
-54.0575
eV
Raw total energy
-54.0575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_149_spg8

Decomposition

Mo2H3 DyH3 H2

Computed at

2024-02-25 00:48:55

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: agm006687293).

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 agm006687293
data_agm006687293
_cell_length_a     4.78490
_cell_length_b     4.78490
_cell_length_c     4.39572
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.60357
_cell_volume       86.62293
_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 0.94218 0.94218 0.50000 1.00000
  Mo1 Mo 0.61802 0.28243 0.00000 1.00000
  Mo2 Mo 0.28243 0.61802 0.00000 1.00000
  H1 H 0.38473 0.94633 0.28862 1.00000
  H2 H 0.94633 0.38473 0.28862 1.00000
  H3 H 0.43365 0.43365 0.71571 1.00000
  H4 H 0.38473 0.94633 0.71138 1.00000
  H5 H 0.94633 0.38473 0.71138 1.00000
  H6 H 0.43365 0.43365 0.28429 1.00000
  H7 H 0.94795 0.71395 0.00000 1.00000
  H8 H 0.71395 0.94795 0.00000 1.00000
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