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Dy5(MnH)2

Alexandria ALEX

Alex-ID: agm007331473 · Space group: Ima2 (#46)

Basic Information

Formula
Dy5(MnH)2
Alex-ID
agm007331473
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
386.90
ų
Cell a
10.0466
Å
Cell b
10.0466
Å
Cell c
10.0466
Å
α angle
142.14
°
β angle
141.23
°
γ angle
55.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(MnH)2
Dy
10.00 · 55.6%
Mn
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2679
eV/atom
Formation energy
0.0056
eV/atom
Corrected total energy
-95.5735
eV
Raw total energy
-95.5735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
14.5220
Total magnetisation
11.9044
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

Dy Mn DyH2

Computed at

2024-07-09 15:39:05.940472

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: agm007331473).

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 agm007331473
data_agm007331473
_cell_length_a     10.04662
_cell_length_b     10.04662
_cell_length_c     10.04662
_cell_angle_alpha  142.13604
_cell_angle_beta   141.23030
_cell_angle_gamma  55.30975
_cell_volume       386.90131
_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 0.73574 0.22890 0.01192 1.00000
  Dy2 Dy 0.78302 0.77110 0.50684 1.00000
  Dy3 Dy 0.23574 0.22382 0.50684 1.00000
  Dy4 Dy 0.28302 0.77618 0.01192 1.00000
  Dy5 Dy 0.13474 0.25288 0.10307 1.00000
  Dy6 Dy 0.85019 0.74712 0.88186 1.00000
  Dy7 Dy 0.63474 0.53167 0.88186 1.00000
  Dy8 Dy 0.35019 0.46833 0.10307 1.00000
  Dy9 Dy 0.52509 0.02476 0.04985 1.00000
  Dy10 Dy 0.02509 0.97524 0.50032 1.00000
  Mn1 Mn 0.65015 0.08239 0.47642 1.00000
  Mn2 Mn 0.39403 0.91761 0.56776 1.00000
  Mn3 Mn 0.15015 0.67373 0.56776 1.00000
  Mn4 Mn 0.89403 0.32627 0.47642 1.00000
  H1 H 0.00572 0.00000 0.00572 1.00000
  H2 H 0.50572 0.50000 0.00572 1.00000
  H3 H 0.25732 0.21984 0.97716 1.00000
  H4 H 0.75732 0.78016 0.03748 1.00000
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