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NdGa2H7

Alexandria ALEX

Alex-ID: agm006201150 · Space group: P1 (#1)

Basic Information

Formula
NdGa2H7
Alex-ID
agm006201150
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
106.80
ų
Cell a
6.3679
Å
Cell b
6.4193
Å
Cell c
6.1996
Å
α angle
139.12
°
β angle
40.52
°
γ angle
121.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdGa2H7
H
7.00 · 70.0%
Nd
1.00 · 10.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1074
eV/atom
Formation energy
-0.1630
eV/atom
Corrected total energy
-35.1388
eV
Raw total energy
-35.1388
eV

Electronic Structure

Indirect band gap
0.0782
eV
Direct band gap
0.0782
eV
DOS at Fermi level
0.2209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_605_spg12

Decomposition

GaH6 NdH3 Ga

Computed at

2023-11-18 09:05:52

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: agm006201150).

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 agm006201150
data_agm006201150
_cell_length_a     6.36790
_cell_length_b     6.41925
_cell_length_c     6.19956
_cell_angle_alpha  139.11731
_cell_angle_beta   40.52394
_cell_angle_gamma  121.17486
_cell_volume       106.80046
_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
  H1 H 0.99689 0.93824 0.33985 1.00000
  H2 H 0.92001 0.78718 0.63707 1.00000
  H3 H 0.54858 0.41444 0.63820 1.00000
  H4 H 0.13722 0.20456 0.07176 1.00000
  H5 H 0.55059 0.74797 0.55746 1.00000
  H6 H 0.40952 0.30848 0.30612 1.00000
  H7 H 0.79617 0.54700 0.91318 1.00000
  Nd1 Nd 0.00769 0.32000 0.92442 1.00000
  Ga1 Ga 0.28397 0.03745 0.03788 1.00000
  Ga2 Ga 0.58175 0.75207 0.04223 1.00000
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