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Na2GdH9

Alexandria ALEX

Alex-ID: agm101415700 · Space group: Pm (#6)

Basic Information

Formula
Na2GdH9
Alex-ID
agm101415700
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
124.83
ų
Cell a
3.6053
Å
Cell b
6.7566
Å
Cell c
5.9518
Å
α angle
120.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2GdH9
Na
2.00 · 16.7%
Gd
1.00 · 8.3%
H
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-0.2509
eV/atom
Corrected total energy
-48.8876
eV
Raw total energy
-48.8876
eV

Electronic Structure

Indirect band gap
1.8248
eV
Direct band gap
1.8362
eV
DOS at Fermi level
0.0000
Total magnetisation
6.9973
μB

Additional Information

Prototype ID

AB2C9_710_spg1

Decomposition

NaH7 GdH3 NaH

Computed at

2025-05-23 15:05:50

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: agm101415700).

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 agm101415700
data_agm101415700
_cell_length_a     3.60531
_cell_length_b     6.75658
_cell_length_c     5.95176
_cell_angle_alpha  120.57016
_cell_angle_beta   90.00046
_cell_angle_gamma  90.00432
_cell_volume       124.83060
_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
  Na1 Na 0.79197 0.24337 0.68224 1.00000
  Na2 Na 0.79169 0.55012 0.29388 1.00000
  Gd1 Gd 0.29171 0.83754 0.01100 1.00000
  H1 H 0.79165 0.04856 0.97046 1.00000
  H2 H 0.29163 0.50133 0.00030 1.00000
  H3 H 0.79164 0.62257 0.73079 1.00000
  H4 H 0.29153 0.77558 0.57039 1.00000
  H5 H 0.79167 0.81932 0.20176 1.00000
  H6 H 0.29161 0.87842 0.54545 1.00000
  H7 H 0.29156 0.33053 0.22045 1.00000
  H8 H 0.29177 0.07733 0.43344 1.00000
  H9 H 0.29155 0.31532 0.33984 1.00000
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