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Gd(Ga3H4)2

Alexandria ALEX

Alex-ID: agm091591935 · Space group: P-1 (#2)

Basic Information

Formula
Gd(Ga3H4)2
Alex-ID
agm091591935
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
195.56
ų
Cell a
5.7125
Å
Cell b
6.6394
Å
Cell c
6.5536
Å
α angle
66.12
°
β angle
60.26
°
γ angle
72.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd(Ga3H4)2
Gd
1.00 · 6.7%
Ga
6.00 · 40.0%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1404
eV/atom
Formation energy
-0.0514
eV/atom
Corrected total energy
-58.9454
eV
Raw total energy
-58.9454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
1.5359
Total magnetisation
6.9399
μB

Additional Information

Prototype ID

AB6C8_2169_spg2

Decomposition

GaH6 GdH3 Ga

Computed at

2025-05-27 08:23:30

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: agm091591935).

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 agm091591935
data_agm091591935
_cell_length_a     5.71250
_cell_length_b     6.63944
_cell_length_c     6.55365
_cell_angle_alpha  66.12298
_cell_angle_beta   60.25867
_cell_angle_gamma  72.09376
_cell_volume       195.56311
_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
  Gd1 Gd 0.49491 0.50173 0.50493 1.00000
  Ga1 Ga 0.70314 0.34199 0.95993 1.00000
  Ga2 Ga 0.30037 0.65671 0.03725 1.00000
  Ga3 Ga 0.34970 0.04757 0.80347 1.00000
  Ga4 Ga 0.65298 0.95116 0.19480 1.00000
  Ga5 Ga 0.87097 0.69587 0.92128 1.00000
  Ga6 Ga 0.12832 0.30126 0.08067 1.00000
  H1 H 0.71519 0.79390 0.43657 1.00000
  H2 H 0.28377 0.20751 0.56430 1.00000
  H3 H 0.93631 0.24879 0.37154 1.00000
  H4 H 0.06305 0.75163 0.62903 1.00000
  H5 H 0.19235 0.60125 0.33256 1.00000
  H6 H 0.80902 0.39822 0.66438 1.00000
  H7 H 0.35033 0.87082 0.33085 1.00000
  H8 H 0.64960 0.13159 0.66842 1.00000
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