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Th(Nb2H)4

Alexandria ALEX

Alex-ID: agm097897136 · Space group: P1 (#1)

Basic Information

Formula
Th(Nb2H)4
Alex-ID
agm097897136
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
186.16
ų
Cell a
3.0905
Å
Cell b
8.3317
Å
Cell c
8.3609
Å
α angle
59.86
°
β angle
89.41
°
γ angle
89.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(Nb2H)4
Th
1.00 · 7.7%
Nb
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1383
eV/atom
Formation energy
-0.0982
eV/atom
Corrected total energy
-102.2159
eV
Raw total energy
-102.2159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0535
eV
DOS at Fermi level
9.1132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1594_spg1

Decomposition

ThH3 Nb13H2 ThH2

Computed at

2025-06-15 15:53:29

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: agm097897136).

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 agm097897136
data_agm097897136
_cell_length_a     3.09052
_cell_length_b     8.33168
_cell_length_c     8.36085
_cell_angle_alpha  59.85775
_cell_angle_beta   89.41256
_cell_angle_gamma  89.72447
_cell_volume       186.16490
_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
  Th1 Th 0.88400 0.87890 0.99510 1.00000
  Nb1 Nb 0.88015 0.21391 0.32163 1.00000
  Nb2 Nb 0.21861 0.53965 0.98425 1.00000
  Nb3 Nb 0.88559 0.55285 0.65866 1.00000
  Nb4 Nb 0.20518 0.21117 0.64544 1.00000
  Nb5 Nb 0.21655 0.87321 0.33367 1.00000
  Nb6 Nb 0.54619 0.54172 0.33320 1.00000
  Nb7 Nb 0.56036 0.21635 0.00411 1.00000
  Nb8 Nb 0.55295 0.86885 0.65906 1.00000
  H1 H 0.06686 0.28570 0.83214 1.00000
  H2 H 0.71793 0.47618 0.14981 1.00000
  H3 H 0.70467 0.37461 0.58458 1.00000
  H4 H 0.06097 0.96690 0.49834 1.00000
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