Navigation

HEAS Data Platform · Materials Science Database

Na(Th2H5)2

Alexandria ALEX

Alex-ID: agm006499178 · Space group: I4/m (#87)

Basic Information

Formula
Na(Th2H5)2
Alex-ID
agm006499178
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
200.72
ų
Cell a
6.6354
Å
Cell b
6.6354
Å
Cell c
6.6354
Å
α angle
99.92
°
β angle
99.92
°
γ angle
130.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Th2H5)2
Na
1.00 · 6.7%
Th
4.00 · 26.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.5359
eV/atom
Corrected total energy
-71.4437
eV
Raw total energy
-71.4437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0407
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C10_69_spg87

Decomposition

ThH2 ThH3 Na

Computed at

2024-02-26 10:33:57

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: agm006499178).

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 agm006499178
data_agm006499178
_cell_length_a     6.63543
_cell_length_b     6.63543
_cell_length_c     6.63543
_cell_angle_alpha  99.91587
_cell_angle_beta   99.91587
_cell_angle_gamma  130.96487
_cell_volume       200.71540
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.39946 0.79891 0.19837 1.00000
  Th2 Th 0.79891 0.60054 0.39945 1.00000
  Th3 Th 0.20109 0.39946 0.60055 1.00000
  Th4 Th 0.60054 0.20109 0.80163 1.00000
  H1 H 0.25000 0.75000 0.50000 1.00000
  H2 H 0.63917 0.53549 0.69064 1.00000
  H3 H 0.05148 0.36083 0.89632 1.00000
  H4 H 0.46451 0.15516 0.10368 1.00000
  H5 H 0.84484 0.94852 0.30936 1.00000
  H6 H 0.36083 0.46451 0.30936 1.00000
  H7 H 0.75000 0.25000 0.50000 1.00000
  H8 H 0.15516 0.05148 0.69064 1.00000
  H9 H 0.53549 0.84484 0.89632 1.00000
  H10 H 0.94852 0.63917 0.10368 1.00000
Get direct link