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ThNbGeH2

Alexandria ALEX

Alex-ID: agm007293261 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ThNbGeH2
Alex-ID
agm007293261
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
142.92
ų
Cell a
5.9458
Å
Cell b
5.9458
Å
Cell c
6.2290
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNbGeH2
Th
2.00 · 20.0%
Nb
2.00 · 20.0%
Ge
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6361
eV/atom
Corrected total energy
-63.5390
eV
Raw total energy
-63.5390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0829
eV
DOS at Fermi level
3.3661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_130_spg11

Decomposition

ThNbGeH2

Computed at

2024-03-05 06:56:35.910871

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: agm007293261).

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 agm007293261
data_agm007293261
_cell_length_a     5.94577
_cell_length_b     5.94577
_cell_length_c     6.22900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.53391
_cell_volume       142.91508
_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 0.30001 0.69999 0.25000 1.00000
  Th2 Th 0.69999 0.30001 0.75000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.58393 0.41607 0.25000 1.00000
  Ge2 Ge 0.41607 0.58393 0.75000 1.00000
  H1 H 0.82737 0.17263 0.06300 1.00000
  H2 H 0.17263 0.82737 0.93700 1.00000
  H3 H 0.82737 0.17263 0.43700 1.00000
  H4 H 0.17263 0.82737 0.56300 1.00000
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