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Dy2In2H7

Alexandria ALEX

Alex-ID: agm006337946 · Space group: P1 (#1)

Basic Information

Formula
Dy2In2H7
Alex-ID
agm006337946
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
133.31
ų
Cell a
4.3178
Å
Cell b
5.8524
Å
Cell c
6.2262
Å
α angle
66.49
°
β angle
68.67
°
γ angle
87.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2In2H7
Dy
2.00 · 18.2%
In
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2403
eV/atom
Formation energy
-0.2808
eV/atom
Corrected total energy
-40.5143
eV
Raw total energy
-40.5143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_361_spg12

Decomposition

InH2 DyH3 In

Computed at

2024-10-14 13:28:05.607037

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: agm006337946).

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 agm006337946
data_agm006337946
_cell_length_a     4.31783
_cell_length_b     5.85238
_cell_length_c     6.22623
_cell_angle_alpha  66.49120
_cell_angle_beta   68.66822
_cell_angle_gamma  87.89035
_cell_volume       133.30658
_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 0.39115 0.63017 0.71908 1.00000
  Dy2 Dy 0.62502 0.31302 0.27793 1.00000
  In1 In 0.18225 0.83520 0.21978 1.00000
  In2 In 0.82404 0.13492 0.76234 1.00000
  H1 H 0.23172 0.99954 0.59051 1.00000
  H2 H 0.81702 0.58341 0.86635 1.00000
  H3 H 0.76040 0.95236 0.46626 1.00000
  H4 H 0.19958 0.39678 0.14058 1.00000
  H5 H 0.97606 0.13854 0.02132 1.00000
  H6 H 0.75484 0.58506 0.39410 1.00000
  H7 H 0.23791 0.43100 0.54177 1.00000
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