Navigation

HEAS Data Platform · Materials Science Database

Dy4Mn2H

Alexandria ALEX

Alex-ID: agm006570541 · Space group: C2/m (#12)

Basic Information

Formula
Dy4Mn2H
Alex-ID
agm006570541
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.22
ų
Cell a
7.7444
Å
Cell b
7.7444
Å
Cell c
5.6469
Å
α angle
77.08
°
β angle
77.08
°
γ angle
26.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Mn2H
Dy
4.00 · 57.1%
Mn
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0998
eV/atom
Formation energy
-0.0688
eV/atom
Corrected total energy
-40.4758
eV
Raw total energy
-40.4758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4099
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_44_spg2

Decomposition

Dy Mn DyH2

Computed at

2024-03-01 19:12:35.749523

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: agm006570541).

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 agm006570541
data_agm006570541
_cell_length_a     7.74439
_cell_length_b     7.74439
_cell_length_c     5.64688
_cell_angle_alpha  77.08399
_cell_angle_beta   77.08399
_cell_angle_gamma  26.52844
_cell_volume       147.22350
_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 0.15161 0.15161 0.16738 1.00000
  Dy2 Dy 0.84839 0.84839 0.83262 1.00000
  Dy3 Dy 0.42802 0.42802 0.28869 1.00000
  Dy4 Dy 0.57198 0.57198 0.71131 1.00000
  Mn1 Mn 0.23259 0.23259 0.60338 1.00000
  Mn2 Mn 0.76741 0.76741 0.39662 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
Get direct link