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Dy6Sb5H

Alexandria ALEX

Alex-ID: agm003676750 · Space group: C2/m (#12)

Basic Information

Formula
Dy6Sb5H
Alex-ID
agm003676750
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.04
ų
Cell a
7.4951
Å
Cell b
7.4784
Å
Cell c
7.4575
Å
α angle
59.91
°
β angle
80.39
°
γ angle
70.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Sb5H
Dy
6.00 · 50.0%
Sb
5.00 · 41.7%
H
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1447
eV/atom
Formation energy
-0.9089
eV/atom
Corrected total energy
-62.3804
eV
Raw total energy
-62.3804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
3.9399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

Dy5Sb3 DySb DyH2

Computed at

2022-04-09 21:37:55.764833

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: agm003676750).

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 agm003676750
data_agm003676750
_cell_length_a     7.49513
_cell_length_b     7.47841
_cell_length_c     7.45749
_cell_angle_alpha  59.90715
_cell_angle_beta   80.39297
_cell_angle_gamma  70.55841
_cell_volume       341.04176
_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 0.75169 0.08251 0.33396 1.00000
  Dy2 Dy 0.24831 0.58353 0.33396 1.00000
  Dy3 Dy 0.25600 0.25034 1.00000 1.00000
  Dy4 Dy 0.74400 0.74966 0.00000 1.00000
  Dy5 Dy 0.75169 0.41647 0.66604 1.00000
  Dy6 Dy 0.24831 0.91749 0.66604 1.00000
  Sb1 Sb 0.50000 0.16853 0.66294 1.00000
  Sb2 Sb 1.00000 0.33410 0.33180 1.00000
  Sb3 Sb 0.50000 0.50000 0.00000 1.00000
  Sb4 Sb 0.00000 0.66590 0.66820 1.00000
  Sb5 Sb 0.50000 0.83147 0.33706 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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