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Y5(ThHg)2

Alexandria ALEX

Alex-ID: agm009403759 · Space group: C2/m (#12)

Basic Information

Formula
Y5(ThHg)2
Alex-ID
agm009403759
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.49
ų
Cell a
5.4040
Å
Cell b
6.6391
Å
Cell c
8.6468
Å
α angle
84.15
°
β angle
108.11
°
γ angle
113.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(ThHg)2
Y
5.00 · 55.6%
Th
2.00 · 22.2%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
-0.1301
eV/atom
Corrected total energy
-49.0526
eV
Raw total energy
-49.0526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_369_spg12

Decomposition

Y2Th3 Y2Hg Th

Computed at

2024-07-14 12:13:53.781757

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: agm009403759).

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 agm009403759
data_agm009403759
_cell_length_a     5.40395
_cell_length_b     6.63909
_cell_length_c     8.64684
_cell_angle_alpha  84.14558
_cell_angle_beta   108.10635
_cell_angle_gamma  113.89371
_cell_volume       269.49147
_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
  Y1 Y 0.35501 0.63717 0.07333 1.00000
  Y2 Y 0.64499 0.36283 0.92667 1.00000
  Y3 Y 0.67292 0.76774 0.58242 1.00000
  Y4 Y 0.32708 0.23226 0.41758 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.03699 0.39491 0.67796 1.00000
  Th2 Th 0.96301 0.60509 0.32204 1.00000
  Hg1 Hg 0.32926 0.93109 0.73420 1.00000
  Hg2 Hg 0.67074 0.06891 0.26580 1.00000
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