Navigation

HEAS Data Platform · Materials Science Database

DyMg2MnH8

Alexandria ALEX

Alex-ID: agm002340751 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
DyMg2MnH8
Alex-ID
agm002340751
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
100.87
ų
Cell a
4.4613
Å
Cell b
4.4613
Å
Cell c
5.8523
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMg2MnH8
H
8.00 · 66.7%
Mg
2.00 · 16.7%
Mn
1.00 · 8.3%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-0.4378
eV/atom
Corrected total energy
-48.1335
eV
Raw total energy
-48.1335
eV

Electronic Structure

Indirect band gap
1.1086
eV
Direct band gap
1.6740
eV
DOS at Fermi level
-0.0261
Total magnetisation
-0.0037
μB

Additional Information

Prototype ID

ABC2D8_24_spg164

Decomposition

DyMnH5 DyH3 Mn4H3 Mg3MnH7

Computed at

2019-02-26 23:14:54

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: agm002340751).

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 agm002340751
data_agm002340751
_cell_length_a     4.46129
_cell_length_b     4.46129
_cell_length_c     5.85226
_cell_angle_alpha  90.00008
_cell_angle_beta   90.00008
_cell_angle_gamma  59.99841
_cell_volume       100.87155
_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
  H1 H 0.83409 0.83409 0.83030 1.00000
  H2 H 0.33181 0.83409 0.83030 1.00000
  H3 H 0.83409 0.33181 0.83030 1.00000
  H4 H 0.16591 0.16591 0.16970 1.00000
  H5 H 0.66819 0.16591 0.16970 1.00000
  H6 H 0.16591 0.66819 0.16970 1.00000
  H7 H 0.66666 0.66666 0.46278 1.00000
  H8 H 0.33334 0.33334 0.53722 1.00000
  Mg1 Mg 0.66667 0.66667 0.12418 1.00000
  Mg2 Mg 0.33333 0.33333 0.87582 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
Get direct link