Navigation

HEAS Data Platform · Materials Science Database

DyGa(FeH4)2

Alexandria ALEX

Alex-ID: agm007450134 · Space group: C2/m (#12)

Basic Information

Formula
DyGa(FeH4)2
Alex-ID
agm007450134
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
86.06
ų
Cell a
4.3293
Å
Cell b
4.3293
Å
Cell c
6.0351
Å
α angle
70.11
°
β angle
70.11
°
γ angle
55.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyGa(FeH4)2
Dy
1.00 · 8.3%
Ga
1.00 · 8.3%
Fe
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-0.2219
eV/atom
Corrected total energy
-53.1388
eV
Raw total energy
-53.1388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4035
eV
DOS at Fermi level
1.2960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

Ga3Fe DyFeH5 H2 FeH

Computed at

2024-08-14 08:13:23.825575

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: agm007450134).

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 agm007450134
data_agm007450134
_cell_length_a     4.32927
_cell_length_b     4.32927
_cell_length_c     6.03507
_cell_angle_alpha  70.11307
_cell_angle_beta   70.11307
_cell_angle_gamma  55.50479
_cell_volume       86.06258
_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 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.71249 0.71249 0.86048 1.00000
  Fe2 Fe 0.28751 0.28751 0.13952 1.00000
  H1 H 0.07762 0.07762 0.32394 1.00000
  H2 H 0.28939 0.28939 0.87945 1.00000
  H3 H 0.92238 0.92238 0.67606 1.00000
  H4 H 0.71061 0.71061 0.12055 1.00000
  H5 H 0.43758 0.92827 0.67996 1.00000
  H6 H 0.56242 0.07173 0.32004 1.00000
  H7 H 0.92827 0.43758 0.67996 1.00000
  H8 H 0.07173 0.56242 0.32004 1.00000
Get direct link