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Na2ThHg8

Alexandria ALEX

Alex-ID: agm005991238 · Space group: Immm (#71)

Basic Information

Formula
Na2ThHg8
Alex-ID
agm005991238
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
281.97
ų
Cell a
5.0175
Å
Cell b
7.9668
Å
Cell c
8.4808
Å
α angle
118.02
°
β angle
107.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ThHg8
Na
2.00 · 18.2%
Th
1.00 · 9.1%
Hg
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-0.1242
eV/atom
Corrected total energy
-14.3139
eV
Raw total energy
-14.3139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
5.1831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

NaHg3 ThHg3 NaHg2

Computed at

2023-09-27 11:23:04

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: agm005991238).

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 agm005991238
data_agm005991238
_cell_length_a     5.01753
_cell_length_b     7.96683
_cell_length_c     8.48076
_cell_angle_alpha  118.01978
_cell_angle_beta   107.20667
_cell_angle_gamma  90.00000
_cell_volume       281.96920
_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 0.20680 0.70675 0.41361 1.00000
  Na2 Na 0.79320 0.29325 0.58639 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.64592 0.84261 0.29185 1.00000
  Hg2 Hg 0.35401 0.55075 0.70802 1.00000
  Hg3 Hg 0.15828 0.15828 0.31655 1.00000
  Hg4 Hg 0.00001 0.30729 0.00003 1.00000
  Hg5 Hg 0.84172 0.84172 0.68345 1.00000
  Hg6 Hg 0.64599 0.44925 0.29198 1.00000
  Hg7 Hg 0.35408 0.15739 0.70815 1.00000
  Hg8 Hg 0.99999 0.69271 0.99997 1.00000
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