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NdTaH6

Alexandria ALEX

Alex-ID: agm127745878 · Space group: P1 (#1)

Basic Information

Formula
NdTaH6
Alex-ID
agm127745878
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
68.99
ų
Cell a
3.4410
Å
Cell b
3.8478
Å
Cell c
5.3156
Å
α angle
81.32
°
β angle
83.62
°
γ angle
85.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTaH6
Nd
1.00 · 12.5%
Ta
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-0.3171
eV/atom
Corrected total energy
-38.6000
eV
Raw total energy
-38.6000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3444
eV
DOS at Fermi level
0.6484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_43_spg65

Decomposition

TaH5 TaH2 NdH3

Computed at

2025-06-26 02:59:55

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: agm127745878).

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 agm127745878
data_agm127745878
_cell_length_a     3.44099
_cell_length_b     3.84781
_cell_length_c     5.31565
_cell_angle_alpha  81.31817
_cell_angle_beta   83.62455
_cell_angle_gamma  85.26660
_cell_volume       68.98885
_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 0.53747 0.51311 0.52578 1.00000
  Ta1 Ta 0.98975 0.93708 0.98525 1.00000
  H1 H 0.01993 0.50279 0.85098 1.00000
  H2 H 0.05947 0.55491 0.23851 1.00000
  H3 H 0.09303 0.05961 0.62491 1.00000
  H4 H 0.51659 0.19237 0.92761 1.00000
  H5 H 0.75370 0.04377 0.29984 1.00000
  H6 H 0.53007 0.69637 0.04711 1.00000
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