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Y(ErHg)2

Alexandria ALEX

Alex-ID: agm005966433 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Y(ErHg)2
Alex-ID
agm005966433
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
265.34
ų
Cell a
3.7242
Å
Cell b
5.2661
Å
Cell c
13.6587
Å
α angle
90.00
°
β angle
97.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(ErHg)2
Y
2.00 · 20.0%
Er
4.00 · 40.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.3752
eV/atom
Corrected total energy
-36.3731
eV
Raw total energy
-36.3731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.4905
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

AB2C2_1487_spg63

Decomposition

YErHg Er2Hg YEr4Hg5

Computed at

2023-08-04 13:22:54.980828

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: agm005966433).

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 agm005966433
data_agm005966433
_cell_length_a     3.72416
_cell_length_b     5.26614
_cell_length_c     13.65872
_cell_angle_alpha  90.00000
_cell_angle_beta   97.88055
_cell_angle_gamma  90.00000
_cell_volume       265.34435
_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 0.85332 0.75000 0.70735 1.00000
  Y2 Y 0.14668 0.25000 0.29265 1.00000
  Er1 Er 0.04715 0.75000 0.09508 1.00000
  Er2 Er 0.95285 0.25000 0.90492 1.00000
  Er3 Er 0.23536 0.75000 0.47123 1.00000
  Er4 Er 0.76464 0.25000 0.52877 1.00000
  Hg1 Hg 0.64398 0.75000 0.28828 1.00000
  Hg2 Hg 0.35602 0.25000 0.71172 1.00000
  Hg3 Hg 0.45358 0.75000 0.90663 1.00000
  Hg4 Hg 0.54642 0.25000 0.09337 1.00000
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