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YAg2Hg

Alexandria ALEX

Alex-ID: agm003620004 · Space group: Pnma (#62)

Basic Information

Formula
YAg2Hg
Alex-ID
agm003620004
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
364.86
ų
Cell a
5.6064
Å
Cell b
7.9620
Å
Cell c
8.1738
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAg2Hg
Y
4.00 · 25.0%
Ag
8.00 · 50.0%
Hg
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
-0.1746
eV/atom
Corrected total energy
-52.8990
eV
Raw total energy
-52.8990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
7.8865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

YAgHg2 Y3Hg5 Y14Ag51

Computed at

2022-04-15 07:20:16.069488

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: agm003620004).

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 agm003620004
data_agm003620004
_cell_length_a     5.60638
_cell_length_b     7.96204
_cell_length_c     8.17379
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       364.86345
_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 0.38770 0.25000 0.05095 1.00000
  Y2 Y 0.88770 0.75000 0.44905 1.00000
  Y3 Y 0.61230 0.75000 0.94905 1.00000
  Y4 Y 0.11230 0.25000 0.55095 1.00000
  Ag1 Ag 0.92142 0.06112 0.20688 1.00000
  Ag2 Ag 0.42142 0.93888 0.29312 1.00000
  Ag3 Ag 0.07858 0.56112 0.79312 1.00000
  Ag4 Ag 0.57858 0.43888 0.70688 1.00000
  Ag5 Ag 0.07858 0.93888 0.79312 1.00000
  Ag6 Ag 0.57858 0.06112 0.70688 1.00000
  Ag7 Ag 0.92142 0.43888 0.20688 1.00000
  Ag8 Ag 0.42142 0.56112 0.29312 1.00000
  Hg1 Hg 0.60212 0.25000 0.40368 1.00000
  Hg2 Hg 0.10212 0.75000 0.09632 1.00000
  Hg3 Hg 0.39788 0.75000 0.59632 1.00000
  Hg4 Hg 0.89788 0.25000 0.90368 1.00000
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