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Th(NbH4)2

Alexandria ALEX

Alex-ID: agm006400524 · Space group: Imm2 (#44)

Basic Information

Formula
Th(NbH4)2
Alex-ID
agm006400524
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
91.09
ų
Cell a
6.1446
Å
Cell b
6.1446
Å
Cell c
3.5347
Å
α angle
73.25
°
β angle
73.25
°
γ angle
45.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(NbH4)2
Th
1.00 · 9.1%
Nb
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1742
eV/atom
Formation energy
-0.2567
eV/atom
Corrected total energy
-56.3039
eV
Raw total energy
-56.3039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0654
eV
DOS at Fermi level
2.5845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_6_spg23

Decomposition

Th4H15 NbH2 H2

Computed at

2024-08-08 00:27:57.454098

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: agm006400524).

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 agm006400524
data_agm006400524
_cell_length_a     6.14459
_cell_length_b     6.14459
_cell_length_c     3.53467
_cell_angle_alpha  73.24595
_cell_angle_beta   73.24595
_cell_angle_gamma  45.94360
_cell_volume       91.08601
_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 0.00579 0.99421 0.00000 1.00000
  Nb1 Nb 0.37831 0.27591 0.67276 1.00000
  Nb2 Nb 0.72409 0.62169 0.32724 1.00000
  H1 H 0.11332 0.53646 0.17541 1.00000
  H2 H 0.46354 0.88668 0.82459 1.00000
  H3 H 0.79014 0.92890 0.64063 1.00000
  H4 H 0.67519 0.32481 0.50000 1.00000
  H5 H 0.07110 0.20986 0.35937 1.00000
  H6 H 0.55000 0.08410 0.18275 1.00000
  H7 H 0.91590 0.45000 0.81725 1.00000
  H8 H 0.31263 0.68737 0.50000 1.00000
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