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Y3AgHg3

Alexandria ALEX

Alex-ID: agm005990747 · Space group: C2/m (#12)

Basic Information

Formula
Y3AgHg3
Alex-ID
agm005990747
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.09
ų
Cell a
7.2687
Å
Cell b
7.2687
Å
Cell c
6.9527
Å
α angle
90.87
°
β angle
90.87
°
γ angle
88.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3AgHg3
Y
6.00 · 42.9%
Ag
2.00 · 14.3%
Hg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1481
eV/atom
Formation energy
-0.2857
eV/atom
Corrected total energy
-50.6456
eV
Raw total energy
-50.6456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
14.5887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_607_spg12

Decomposition

Y3Hg4 YAg2 YHg

Computed at

2023-08-06 21:45:54.170399

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: agm005990747).

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 agm005990747
data_agm005990747
_cell_length_a     7.26866
_cell_length_b     7.26866
_cell_length_c     6.95272
_cell_angle_alpha  90.87429
_cell_angle_beta   90.87429
_cell_angle_gamma  88.29510
_cell_volume       367.09029
_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 0.08676 0.08676 0.76477 1.00000
  Y2 Y 0.43453 0.04997 0.24830 1.00000
  Y3 Y 0.04997 0.43453 0.24830 1.00000
  Y4 Y 0.56547 0.95003 0.75170 1.00000
  Y5 Y 0.95003 0.56547 0.75170 1.00000
  Y6 Y 0.91324 0.91324 0.23523 1.00000
  Ag1 Ag 0.35862 0.35862 0.96201 1.00000
  Ag2 Ag 0.64138 0.64138 0.03799 1.00000
  Hg1 Hg 0.35445 0.35445 0.55589 1.00000
  Hg2 Hg 0.23450 0.76550 0.50000 1.00000
  Hg3 Hg 0.76550 0.23450 0.50000 1.00000
  Hg4 Hg 0.25000 0.75000 1.00000 1.00000
  Hg5 Hg 0.75000 0.25000 0.00000 1.00000
  Hg6 Hg 0.64555 0.64555 0.44411 1.00000
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