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DyMn(H2Au)2

Alexandria ALEX

Alex-ID: agm007496654 · Space group: Immm (#71)

Basic Information

Formula
DyMn(H2Au)2
Alex-ID
agm007496654
Elements
4
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
88.14
ų
Cell a
5.5913
Å
Cell b
5.5913
Å
Cell c
5.5913
Å
α angle
139.80
°
β angle
127.41
°
γ angle
68.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMn(H2Au)2
Dy
1.00 · 12.5%
Mn
1.00 · 12.5%
H
4.00 · 50.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2504
eV/atom
Formation energy
-0.1628
eV/atom
Corrected total energy
-34.5895
eV
Raw total energy
-34.5895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
3.6584
Total magnetisation
2.3666
μB

Additional Information

Prototype ID

ABC2D4_409_spg121

Decomposition

DyAu4 DyMnH5 MnAu4 H6Au

Computed at

2024-02-08 02:06:07

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: agm007496654).

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 agm007496654
data_agm007496654
_cell_length_a     5.59130
_cell_length_b     5.59130
_cell_length_c     5.59130
_cell_angle_alpha  139.79778
_cell_angle_beta   127.41109
_cell_angle_gamma  68.20415
_cell_volume       88.14327
_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 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  H1 H 0.39107 0.60195 0.78874 1.00000
  H2 H 0.81322 0.60233 0.21126 1.00000
  H3 H 0.60893 0.39767 0.21089 1.00000
  H4 H 0.18678 0.39805 0.78911 1.00000
  Au1 Au 0.79107 0.79107 0.00000 1.00000
  Au2 Au 0.20893 0.20893 0.00000 1.00000
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