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Dy3Fe2Si3H

Alexandria ALEX

Alex-ID: agm073029014 · Space group: Cmcm (#63)

Basic Information

Formula
Dy3Fe2Si3H
Alex-ID
agm073029014
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
294.37
ų
Cell a
5.7331
Å
Cell b
5.7331
Å
Cell c
13.6377
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Fe2Si3H
Dy
6.00 · 33.3%
Fe
4.00 · 22.2%
Si
6.00 · 33.3%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.6751
eV/atom
Corrected total energy
-112.6432
eV
Raw total energy
-112.6432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
11.7747
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

AB2C3D3_134_spg63

Decomposition

DyFeSi Dy(FeSi)2 DySi DyH2

Computed at

2024-10-29 03:34:16

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: agm073029014).

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 agm073029014
data_agm073029014
_cell_length_a     5.73315
_cell_length_b     5.73315
_cell_length_c     13.63769
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.95089
_cell_volume       294.37311
_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 0.58196 0.41804 0.61654 1.00000
  Dy2 Dy 0.41804 0.58196 0.38346 1.00000
  Dy3 Dy 0.41804 0.58196 0.11654 1.00000
  Dy4 Dy 0.58196 0.41804 0.88346 1.00000
  Dy5 Dy 0.87675 0.12325 0.75000 1.00000
  Dy6 Dy 0.12325 0.87675 0.25000 1.00000
  Fe1 Fe 0.72023 0.27977 0.07955 1.00000
  Fe2 Fe 0.27977 0.72023 0.92045 1.00000
  Fe3 Fe 0.27977 0.72023 0.57955 1.00000
  Fe4 Fe 0.72023 0.27977 0.42045 1.00000
  Si1 Si 0.87205 0.12795 0.53989 1.00000
  Si2 Si 0.12795 0.87205 0.46011 1.00000
  Si3 Si 0.12795 0.87205 0.03989 1.00000
  Si4 Si 0.87205 0.12795 0.96011 1.00000
  Si5 Si 0.81220 0.18780 0.25000 1.00000
  Si6 Si 0.18780 0.81220 0.75000 1.00000
  H1 H 0.53220 0.46780 0.25000 1.00000
  H2 H 0.46780 0.53220 0.75000 1.00000
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