Navigation

HEAS Data Platform · Materials Science Database

DyMnH6

Alexandria ALEX

Alex-ID: agm075993462 · Space group: Cm (#8)

Basic Information

Formula
DyMnH6
Alex-ID
agm075993462
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
59.61
ų
Cell a
4.4776
Å
Cell b
4.4776
Å
Cell c
4.7745
Å
α angle
60.59
°
β angle
119.41
°
γ angle
132.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMnH6
Dy
1.00 · 12.5%
Mn
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
-0.2803
eV/atom
Corrected total energy
-35.4544
eV
Raw total energy
-35.4544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
2.7052
Total magnetisation
0.8118
μB

Additional Information

Prototype ID

ABC6_1099_spg12

Decomposition

DyMnH5 H2

Computed at

2025-06-26 09:05:52

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: agm075993462).

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 agm075993462
data_agm075993462
_cell_length_a     4.47761
_cell_length_b     4.47761
_cell_length_c     4.77447
_cell_angle_alpha  60.58985
_cell_angle_beta   119.41015
_cell_angle_gamma  132.43413
_cell_volume       59.61481
_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 0.81029 0.18971 0.07712 1.00000
  Mn1 Mn 0.28877 0.71123 0.54507 1.00000
  H1 H 0.82789 0.17211 0.59900 1.00000
  H2 H 0.43175 0.56825 0.40676 1.00000
  H3 H 0.47149 0.52851 0.92549 1.00000
  H4 H 0.33514 0.08953 0.24360 1.00000
  H5 H 0.15892 0.84108 0.71270 1.00000
  H6 H 0.91047 0.66486 0.24360 1.00000
Get direct link