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Dy2Mg4Sb3H2

Alexandria ALEX

Alex-ID: agm006265463 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy2Mg4Sb3H2
Alex-ID
agm006265463
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
230.52
ų
Cell a
12.1739
Å
Cell b
12.1739
Å
Cell c
12.1739
Å
α angle
159.05
°
β angle
159.05
°
γ angle
29.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Mg4Sb3H2
Dy
2.00 · 18.2%
Mg
4.00 · 36.4%
Sb
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-0.5173
eV/atom
Corrected total energy
-40.1233
eV
Raw total energy
-40.1233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_69_spg139

Decomposition

DyH2 Mg3Sb2 DySb Mg

Computed at

2024-02-19 19:41:28

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: agm006265463).

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 agm006265463
data_agm006265463
_cell_length_a     12.17389
_cell_length_b     12.17389
_cell_length_c     12.17389
_cell_angle_alpha  159.05014
_cell_angle_beta   159.05014
_cell_angle_gamma  29.79747
_cell_volume       230.52058
_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 0.30625 0.30625 0.00000 1.00000
  Dy2 Dy 0.69375 0.69375 0.00000 1.00000
  Mg1 Mg 0.41634 0.91634 0.50000 1.00000
  Mg2 Mg 0.91634 0.41634 0.50000 1.00000
  Mg3 Mg 0.08366 0.58366 0.50000 1.00000
  Mg4 Mg 0.58366 0.08366 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.17598 0.17598 0.00000 1.00000
  Sb3 Sb 0.82402 0.82402 0.00000 1.00000
  H1 H 0.40376 0.40376 0.00000 1.00000
  H2 H 0.59624 0.59624 0.00000 1.00000
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