Navigation

HEAS Data Platform · Materials Science Database

Th2Ge2H5

Alexandria ALEX

Alex-ID: agm007281616 · Space group: C2/m (#12)

Basic Information

Formula
Th2Ge2H5
Alex-ID
agm007281616
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.50
ų
Cell a
7.8501
Å
Cell b
7.8501
Å
Cell c
4.5036
Å
α angle
71.79
°
β angle
71.79
°
γ angle
30.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Ge2H5
Th
2.00 · 22.2%
Ge
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2418
eV/atom
Formation energy
-0.3060
eV/atom
Corrected total energy
-43.0324
eV
Raw total energy
-43.0324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_396_spg12

Decomposition

ThGe2 Th4H15 Ge

Computed at

2024-03-15 19:15:31.009561

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: agm007281616).

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 agm007281616
data_agm007281616
_cell_length_a     7.85013
_cell_length_b     7.85013
_cell_length_c     4.50358
_cell_angle_alpha  71.78632
_cell_angle_beta   71.78632
_cell_angle_gamma  30.81841
_cell_volume       134.50387
_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 0.14542 0.14542 0.49860 1.00000
  Th2 Th 0.85458 0.85458 0.50140 1.00000
  Ge1 Ge 0.36093 0.36093 0.99195 1.00000
  Ge2 Ge 0.63907 0.63907 0.00805 1.00000
  H1 H 0.42768 0.42768 0.24036 1.00000
  H2 H 0.57232 0.57232 0.75964 1.00000
  H3 H 0.28388 0.28388 0.61620 1.00000
  H4 H 0.71612 0.71612 0.38380 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
Get direct link