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Dy3Sb3H2

Alexandria ALEX

Alex-ID: agm006357073 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Sb3H2
Alex-ID
agm006357073
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.23
ų
Cell a
9.5700
Å
Cell b
9.5700
Å
Cell c
5.2468
Å
α angle
81.72
°
β angle
81.72
°
γ angle
22.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Sb3H2
Dy
3.00 · 37.5%
Sb
3.00 · 37.5%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
-0.7208
eV/atom
Corrected total energy
-38.4240
eV
Raw total energy
-38.4240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0879
eV
DOS at Fermi level
2.6715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_13_spg12

Decomposition

DySb DyH3 Sb

Computed at

2024-02-24 03:31:39

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: agm006357073).

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 agm006357073
data_agm006357073
_cell_length_a     9.56996
_cell_length_b     9.56996
_cell_length_c     5.24676
_cell_angle_alpha  81.72090
_cell_angle_beta   81.72090
_cell_angle_gamma  22.02230
_cell_volume       178.23008
_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 0.32584 0.32584 0.58331 1.00000
  Dy2 Dy 0.67416 0.67416 0.41669 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.83644 0.83644 0.07273 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
  Sb3 Sb 0.16356 0.16356 0.92727 1.00000
  H1 H 0.23373 0.23373 0.38874 1.00000
  H2 H 0.76627 0.76627 0.61126 1.00000
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