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ThMg5Hg2

Alexandria ALEX

Alex-ID: agm005960586 · Space group: Immm (#71)

Basic Information

Formula
ThMg5Hg2
Alex-ID
agm005960586
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
187.59
ų
Cell a
3.4435
Å
Cell b
7.6643
Å
Cell c
7.6643
Å
α angle
75.26
°
β angle
77.02
°
γ angle
77.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMg5Hg2
Th
1.00 · 12.5%
Mg
5.00 · 62.5%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.1392
eV/atom
Corrected total energy
-17.2310
eV
Raw total energy
-17.2310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
3.9513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_188_spg71

Decomposition

ThMg3Hg2 Mg

Computed at

2023-08-28 13:09:50

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: agm005960586).

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 agm005960586
data_agm005960586
_cell_length_a     3.44351
_cell_length_b     7.66428
_cell_length_c     7.66428
_cell_angle_alpha  75.26148
_cell_angle_beta   77.01791
_cell_angle_gamma  77.01791
_cell_volume       187.58519
_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 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.63585 0.58224 0.14606 1.00000
  Mg3 Mg 0.36415 0.41776 0.85394 1.00000
  Mg4 Mg 0.36415 0.85394 0.41776 1.00000
  Mg5 Mg 0.63585 0.14606 0.58224 1.00000
  Hg1 Hg 0.74587 0.75413 0.75413 1.00000
  Hg2 Hg 0.25413 0.24587 0.24587 1.00000
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