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YErHg5

Alexandria ALEX

Alex-ID: agm005759812 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
YErHg5
Alex-ID
agm005759812
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
182.27
ų
Cell a
5.1135
Å
Cell b
5.1134
Å
Cell c
7.0405
Å
α angle
90.00
°
β angle
90.01
°
γ angle
98.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YErHg5
Y
1.00 · 14.3%
Er
1.00 · 14.3%
Hg
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
-0.2002
eV/atom
Corrected total energy
-14.2319
eV
Raw total energy
-14.2319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
3.6662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_825_spg65

Decomposition

Er3Hg5 ErHg3 YHg3

Computed at

2023-07-17 15:51:45.166663

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: agm005759812).

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 agm005759812
data_agm005759812
_cell_length_a     5.11355
_cell_length_b     5.11339
_cell_length_c     7.04055
_cell_angle_alpha  90.00175
_cell_angle_beta   90.00591
_cell_angle_gamma  98.07649
_cell_volume       182.26734
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.99996 0.23435 1.00000
  Hg2 Hg 0.99997 0.50001 0.23435 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.00003 0.49999 0.76565 1.00000
  Hg5 Hg 0.50000 0.00004 0.76565 1.00000
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