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DyMg2(ZnH4)3

Alexandria ALEX

Alex-ID: agm006528680 · Space group: P1 (#1)

Basic Information

Formula
DyMg2(ZnH4)3
Alex-ID
agm006528680
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
178.02
ų
Cell a
5.7862
Å
Cell b
6.0432
Å
Cell c
6.2801
Å
α angle
67.90
°
β angle
65.59
°
γ angle
67.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMg2(ZnH4)3
Dy
1.00 · 5.6%
Mg
2.00 · 11.1%
Zn
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1502
eV/atom
Formation energy
-0.1243
eV/atom
Corrected total energy
-52.7413
eV
Raw total energy
-52.7413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_233_spg12

Decomposition

MgH6 DyH3 MgH2 Zn

Computed at

2025-05-27 23:01:54

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: agm006528680).

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 agm006528680
data_agm006528680
_cell_length_a     5.78624
_cell_length_b     6.04324
_cell_length_c     6.28006
_cell_angle_alpha  67.89947
_cell_angle_beta   65.58636
_cell_angle_gamma  67.09551
_cell_volume       178.02195
_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 0.01127 0.88366 0.07006 1.00000
  Mg1 Mg 0.45678 0.37882 0.34160 1.00000
  Mg2 Mg 0.62963 0.58291 0.73572 1.00000
  Zn1 Zn 0.51795 0.09600 0.88658 1.00000
  Zn2 Zn 0.15900 0.93005 0.51718 1.00000
  Zn3 Zn 0.00077 0.38243 0.07780 1.00000
  H1 H 0.85668 0.96814 0.74488 1.00000
  H2 H 0.23407 0.48223 0.11935 1.00000
  H3 H 0.52141 0.35225 0.65305 1.00000
  H4 H 0.25630 0.71617 0.75688 1.00000
  H5 H 0.24150 0.16368 0.50959 1.00000
  H6 H 0.58547 0.09910 0.11773 1.00000
  H7 H 0.24641 0.74881 0.33870 1.00000
  H8 H 0.76138 0.63861 0.12368 1.00000
  H9 H 0.43790 0.84487 0.91859 1.00000
  H10 H 0.84000 0.16748 0.29573 1.00000
  H11 H 0.80500 0.73388 0.43446 1.00000
  H12 H 0.93846 0.33090 0.85841 1.00000
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