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ThNiHg

Alexandria ALEX

Alex-ID: agm069306635 · Space group: C2/m (#12)

Basic Information

Formula
ThNiHg
Alex-ID
agm069306635
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.19
ų
Cell a
5.5752
Å
Cell b
5.5752
Å
Cell c
7.5078
Å
α angle
59.15
°
β angle
120.85
°
γ angle
137.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNiHg
Th
2.00 · 33.3%
Ni
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-0.3486
eV/atom
Corrected total energy
-29.2259
eV
Raw total energy
-29.2259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0667
eV
DOS at Fermi level
3.7237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_75_spg12

Decomposition

ThNiHg

Computed at

2025-04-16 16:58:17

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: agm069306635).

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 agm069306635
data_agm069306635
_cell_length_a     5.57521
_cell_length_b     5.57521
_cell_length_c     7.50779
_cell_angle_alpha  59.14730
_cell_angle_beta   120.85270
_cell_angle_gamma  137.69767
_cell_volume       131.18739
_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 0.56701 0.43299 0.82998 1.00000
  Th2 Th 0.43299 0.56701 0.17002 1.00000
  Ni1 Ni 0.13857 0.86143 0.14618 1.00000
  Ni2 Ni 0.86143 0.13857 0.85382 1.00000
  Hg1 Hg 0.17690 0.82310 0.58191 1.00000
  Hg2 Hg 0.82310 0.17690 0.41809 1.00000
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