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NdGaH6

Alexandria ALEX

Alex-ID: agm079571920 · Space group: P1 (#1)

Basic Information

Formula
NdGaH6
Alex-ID
agm079571920
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
85.75
ų
Cell a
4.4443
Å
Cell b
4.4447
Å
Cell c
5.9500
Å
α angle
127.70
°
β angle
71.65
°
γ angle
111.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdGaH6
Nd
1.00 · 12.5%
Ga
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1418
eV/atom
Formation energy
-0.1935
eV/atom
Corrected total energy
-28.7881
eV
Raw total energy
-28.7881
eV

Electronic Structure

Indirect band gap
0.9124
eV
Direct band gap
1.2813
eV
DOS at Fermi level
-0.0039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_24_spg2

Decomposition

GaH6 NdH3 Ga

Computed at

2025-06-26 16:25:38

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: agm079571920).

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 agm079571920
data_agm079571920
_cell_length_a     4.44425
_cell_length_b     4.44470
_cell_length_c     5.95004
_cell_angle_alpha  127.69834
_cell_angle_beta   71.64929
_cell_angle_gamma  111.76349
_cell_volume       85.74566
_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
  Nd1 Nd 0.97205 0.27501 0.14612 1.00000
  Ga1 Ga 0.55267 0.97321 0.66709 1.00000
  H1 H 0.52411 0.70043 0.08014 1.00000
  H2 H 0.40420 0.79629 0.08084 1.00000
  H3 H 0.91682 0.87289 0.63625 1.00000
  H4 H 0.96152 0.67228 0.02072 1.00000
  H5 H 0.71653 0.21083 0.50853 1.00000
  H6 H 0.45210 0.49907 0.36031 1.00000
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