Navigation

HEAS Data Platform · Materials Science Database

DyMnH5

Alexandria ALEX

Alex-ID: agm005806938 · Space group: Immm (#71)

Basic Information

Formula
DyMnH5
Alex-ID
agm005806938
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
111.61
ų
Cell a
4.4322
Å
Cell b
4.4322
Å
Cell c
7.0871
Å
α angle
66.60
°
β angle
66.60
°
γ angle
65.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMnH5
Dy
2.00 · 14.3%
Mn
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1252
eV/atom
Formation energy
-0.3436
eV/atom
Corrected total energy
-64.7546
eV
Raw total energy
-64.7546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
4.6429
Total magnetisation
2.7584
μB

Additional Information

Prototype ID

ABC5_405_spg71

Decomposition

DyMnH5

Computed at

2023-07-10 00:53:41.082930

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: agm005806938).

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 agm005806938
data_agm005806938
_cell_length_a     4.43217
_cell_length_b     4.43217
_cell_length_c     7.08708
_cell_angle_alpha  66.60436
_cell_angle_beta   66.60436
_cell_angle_gamma  65.40697
_cell_volume       111.61016
_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 0.49998 0.50002 0.75000 1.00000
  Dy2 Dy 0.50002 0.49998 0.25000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.42008 0.90565 0.91843 1.00000
  H2 H 0.42022 0.90415 0.41912 1.00000
  H3 H 0.90565 0.42008 0.41843 1.00000
  H4 H 0.99987 0.00013 0.75000 1.00000
  H5 H 0.09585 0.57978 0.08088 1.00000
  H6 H 0.90415 0.42022 0.91912 1.00000
  H7 H 0.00013 0.99987 0.25000 1.00000
  H8 H 0.09435 0.57992 0.58157 1.00000
  H9 H 0.57978 0.09585 0.58088 1.00000
  H10 H 0.57992 0.09435 0.08157 1.00000
Get direct link