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Dy5(SbH)2

Alexandria ALEX

Alex-ID: agm006552579 · Space group: Imma (#74)

Basic Information

Formula
Dy5(SbH)2
Alex-ID
agm006552579
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
417.08
ų
Cell a
9.7209
Å
Cell b
9.7209
Å
Cell c
9.7209
Å
α angle
142.03
°
β angle
131.68
°
γ angle
63.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(SbH)2
Dy
10.00 · 55.6%
Sb
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2307
eV/atom
Formation energy
-0.5788
eV/atom
Corrected total energy
-85.9047
eV
Raw total energy
-85.9047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

Dy5Sb3 Dy DyH2

Computed at

2024-02-27 04:02:05

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: agm006552579).

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 agm006552579
data_agm006552579
_cell_length_a     9.72094
_cell_length_b     9.72094
_cell_length_c     9.72094
_cell_angle_alpha  142.02563
_cell_angle_beta   131.68119
_cell_angle_gamma  63.04624
_cell_volume       417.08061
_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 0.27916 0.77916 0.00000 1.00000
  Dy2 Dy 0.72084 0.72084 0.50000 1.00000
  Dy3 Dy 0.27916 0.27916 0.50000 1.00000
  Dy4 Dy 0.72084 0.22084 0.00000 1.00000
  Dy5 Dy 0.27177 0.36094 0.91082 1.00000
  Dy6 Dy 0.72823 0.63906 0.08918 1.00000
  Dy7 Dy 0.95012 0.86094 0.08918 1.00000
  Dy8 Dy 0.04988 0.13906 0.91082 1.00000
  Dy9 Dy 0.50000 0.00000 0.00000 1.00000
  Dy10 Dy 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.34542 0.87598 0.46944 1.00000
  Sb2 Sb 0.65458 0.12402 0.53056 1.00000
  Sb3 Sb 0.90655 0.37598 0.53056 1.00000
  Sb4 Sb 0.09345 0.62402 0.46944 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
  H3 H 0.30163 0.25000 0.05163 1.00000
  H4 H 0.69837 0.75000 0.94837 1.00000
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