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Th4HgBiSb2

Alexandria ALEX

Alex-ID: agm004863783 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Th4HgBiSb2
Alex-ID
agm004863783
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
260.68
ų
Cell a
4.4865
Å
Cell b
7.8223
Å
Cell c
7.8607
Å
α angle
70.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4HgBiSb2
Th
4.00 · 50.0%
Hg
1.00 · 12.5%
Bi
1.00 · 12.5%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-0.6009
eV/atom
Corrected total energy
-46.9836
eV
Raw total energy
-46.9836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

ThHg2 Th5HgBi3 ThSb

Computed at

2022-07-19 15:52:55.451302

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: agm004863783).

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 agm004863783
data_agm004863783
_cell_length_a     4.48651
_cell_length_b     7.82233
_cell_length_c     7.86066
_cell_angle_alpha  70.89804
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       260.67921
_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 0.00000 0.75316 0.74097 1.00000
  Th2 Th 1.00000 0.24684 0.25903 1.00000
  Th3 Th 0.50000 0.74613 0.25824 1.00000
  Th4 Th 0.50000 0.25387 0.74175 1.00000
  Hg1 Hg 0.00000 0.49999 0.50000 1.00000
  Bi1 Bi 0.50000 0.50000 1.00000 1.00000
  Sb1 Sb 0.00000 0.00000 1.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
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