Navigation

HEAS Data Platform · Materials Science Database

DyFeSbH2

Alexandria ALEX

Alex-ID: agm007455201 · Space group: Cmcm (#63)

Basic Information

Formula
DyFeSbH2
Alex-ID
agm007455201
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
128.63
ų
Cell a
5.6452
Å
Cell b
5.6452
Å
Cell c
6.1228
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyFeSbH2
Dy
2.00 · 20.0%
Fe
2.00 · 20.0%
Sb
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.4758
eV/atom
Corrected total energy
-52.0951
eV
Raw total energy
-52.0951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
4.3238
Total magnetisation
1.9646
μB

Additional Information

Prototype ID

ABCD2_64_spg63

Decomposition

Dy(FeSb3)4 DyFeH5 DySb Fe

Computed at

2024-05-11 09:55:57.716248

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: agm007455201).

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 agm007455201
data_agm007455201
_cell_length_a     5.64522
_cell_length_b     5.64522
_cell_length_c     6.12282
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.76036
_cell_volume       128.62860
_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 0.29017 0.70983 0.25000 1.00000
  Dy2 Dy 0.70983 0.29017 0.75000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.57148 0.42852 0.25000 1.00000
  Sb2 Sb 0.42852 0.57148 0.75000 1.00000
  H1 H 0.84386 0.15614 0.44274 1.00000
  H2 H 0.15614 0.84386 0.55726 1.00000
  H3 H 0.84386 0.15614 0.05726 1.00000
  H4 H 0.15614 0.84386 0.94274 1.00000
Get direct link