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Y2Ag3Hg

Alexandria ALEX

Alex-ID: agm005809584 · Space group: Imm2 (#44)

Basic Information

Formula
Y2Ag3Hg
Alex-ID
agm005809584
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
146.56
ų
Cell a
4.0243
Å
Cell b
3.9186
Å
Cell c
9.7091
Å
α angle
101.64
°
β angle
101.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ag3Hg
Y
2.00 · 33.3%
Ag
3.00 · 50.0%
Hg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1405
eV/atom
Formation energy
-0.2004
eV/atom
Corrected total energy
-23.0434
eV
Raw total energy
-23.0434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2051_spg44

Decomposition

YAg2 Y3Hg5 Y14Ag51

Computed at

2023-08-25 07:59:45.416643

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: agm005809584).

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 agm005809584
data_agm005809584
_cell_length_a     4.02427
_cell_length_b     3.91861
_cell_length_c     9.70907
_cell_angle_alpha  101.64232
_cell_angle_beta   101.96084
_cell_angle_gamma  90.00000
_cell_volume       146.56212
_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 0.13104 0.13104 0.26208 1.00000
  Y2 Y 0.86599 0.36599 0.73199 1.00000
  Ag1 Ag 0.70148 0.70148 0.40297 1.00000
  Ag2 Ag 0.55430 0.55430 0.10861 1.00000
  Ag3 Ag 0.29698 0.79698 0.59395 1.00000
  Hg1 Hg 0.45020 0.95020 0.90040 1.00000
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