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Dy4MnH2

Alexandria ALEX

Alex-ID: agm073029465 · Space group: Fd-3m (#227)

Basic Information

Formula
Dy4MnH2
Alex-ID
agm073029465
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
283.95
ų
Cell a
7.3777
Å
Cell b
7.3777
Å
Cell c
7.3777
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4MnH2
Dy
8.00 · 57.1%
Mn
2.00 · 14.3%
H
4.00 · 28.6%

Energy & Stability

Energy above hull
0.5143
eV/atom
Formation energy
0.1771
eV/atom
Corrected total energy
-65.6491
eV
Raw total energy
-65.6491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.2305
Total magnetisation
1.0212
μB

Additional Information

Prototype ID

AB2C4_50_spg141

Decomposition

Dy Mn DyH2

Computed at

2024-10-28 21:34:12

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: agm073029465).

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 agm073029465
data_agm073029465
_cell_length_a     7.37769
_cell_length_b     7.37769
_cell_length_c     7.37769
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       283.95340
_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 0.38614 0.38614 0.84159 1.00000
  Dy2 Dy 0.86386 0.40841 0.86386 1.00000
  Dy3 Dy 0.38614 0.38614 0.38614 1.00000
  Dy4 Dy 0.40841 0.86386 0.86386 1.00000
  Dy5 Dy 0.38614 0.84159 0.38614 1.00000
  Dy6 Dy 0.86386 0.86386 0.40841 1.00000
  Dy7 Dy 0.84159 0.38614 0.38614 1.00000
  Dy8 Dy 0.86386 0.86386 0.86386 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.25000 0.25000 0.25000 1.00000
  H1 H 0.62500 0.62500 0.62500 1.00000
  H2 H 0.12500 0.62500 0.62500 1.00000
  H3 H 0.62500 0.62500 0.12500 1.00000
  H4 H 0.62500 0.12500 0.62500 1.00000
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