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DyAl2FeH

Alexandria ALEX

Alex-ID: agm007238665 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
DyAl2FeH
Alex-ID
agm007238665
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
146.63
ų
Cell a
5.8498
Å
Cell b
5.8498
Å
Cell c
7.1157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyAl2FeH
Dy
2.00 · 20.0%
Al
4.00 · 40.0%
Fe
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2173
eV/atom
Formation energy
-0.3228
eV/atom
Corrected total energy
-50.8230
eV
Raw total energy
-50.8229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
3.2828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

Dy(Al2Fe)4 Dy(AlFe)6 DyAl2 DyH2

Computed at

2024-07-09 21:21:39.973159

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: agm007238665).

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 agm007238665
data_agm007238665
_cell_length_a     5.84976
_cell_length_b     5.84976
_cell_length_c     7.11565
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.97306
_cell_volume       146.63082
_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 0.05669 0.94331 0.25000 1.00000
  Dy2 Dy 0.94331 0.05669 0.75000 1.00000
  Al1 Al 0.33173 0.66827 0.05912 1.00000
  Al2 Al 0.66827 0.33173 0.94088 1.00000
  Al3 Al 0.33173 0.66827 0.44088 1.00000
  Al4 Al 0.66827 0.33173 0.55912 1.00000
  Fe1 Fe 0.76872 0.23128 0.25000 1.00000
  Fe2 Fe 0.23128 0.76872 0.75000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
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