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YGaFeH2

Alexandria ALEX

Alex-ID: agm007642986 · Space group: P6_3/mmc (#194)

Basic Information

Formula
YGaFeH2
Alex-ID
agm007642986
Elements
4
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
121.34
ų
Cell a
4.0888
Å
Cell b
4.0888
Å
Cell c
8.3805
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YGaFeH2
Y
2.00 · 20.0%
Ga
2.00 · 20.0%
Fe
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
-0.4634
eV/atom
Corrected total energy
-53.5026
eV
Raw total energy
-53.5026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
4.2753
Total magnetisation
1.0605
μB

Additional Information

Prototype ID

ABCD2_32_spg194

Decomposition

Y(GaFe)6 YH3 YH2

Computed at

2024-06-24 12:03:18.688777

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: agm007642986).

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 agm007642986
data_agm007642986
_cell_length_a     4.08880
_cell_length_b     4.08880
_cell_length_c     8.38049
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       121.33633
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.33333 0.66667 0.75000 1.00000
  Ga2 Ga 0.66667 0.33333 0.25000 1.00000
  Fe1 Fe 0.33333 0.66667 0.25000 1.00000
  Fe2 Fe 0.66667 0.33333 0.75000 1.00000
  H1 H 0.33333 0.66667 0.05922 1.00000
  H2 H 0.66667 0.33333 0.94078 1.00000
  H3 H 0.66667 0.33333 0.55922 1.00000
  H4 H 0.33333 0.66667 0.44078 1.00000
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