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Th2(InHg)3

Alexandria ALEX

Alex-ID: agm010082015 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Th2(InHg)3
Alex-ID
agm010082015
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
209.89
ų
Cell a
4.7224
Å
Cell b
4.7063
Å
Cell c
9.4438
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2(InHg)3
Th
2.00 · 25.0%
In
3.00 · 37.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.2392
eV/atom
Corrected total energy
-26.1497
eV
Raw total energy
-26.1497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_309_spg10

Decomposition

Th2In5Hg ThHg3

Computed at

2024-04-07 11:02:08

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: agm010082015).

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 agm010082015
data_agm010082015
_cell_length_a     4.72241
_cell_length_b     4.70625
_cell_length_c     9.44380
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.88692
_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 0.50000 0.00000 0.25134 1.00000
  Th2 Th 0.50000 0.00000 0.74866 1.00000
  In1 In 0.00000 0.50000 0.24725 1.00000
  In2 In 0.00000 0.50000 0.75275 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
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