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YEr7Hg4

Alexandria ALEX

Alex-ID: agm003665321 · Space group: C2/m (#12)

Basic Information

Formula
YEr7Hg4
Alex-ID
agm003665321
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.84
ų
Cell a
5.6334
Å
Cell b
8.9143
Å
Cell c
7.7741
Å
α angle
70.75
°
β angle
68.76
°
γ angle
71.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr7Hg4
Y
1.00 · 8.3%
Er
7.00 · 58.3%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2829
eV/atom
Formation energy
-0.0680
eV/atom
Corrected total energy
-40.6631
eV
Raw total energy
-40.6631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
12.2498
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

YErHg Er2Hg

Computed at

2022-04-20 19:25:13.695641

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: agm003665321).

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 agm003665321
data_agm003665321
_cell_length_a     5.63338
_cell_length_b     8.91429
_cell_length_c     7.77408
_cell_angle_alpha  70.74524
_cell_angle_beta   68.75737
_cell_angle_gamma  71.58034
_cell_volume       334.84107
_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 0.79054 0.88395 0.53497 1.00000
  Er2 Er 0.20946 0.11605 0.46503 1.00000
  Er3 Er 0.06694 0.59331 0.27282 1.00000
  Er4 Er 0.93306 0.40669 0.72718 1.00000
  Er5 Er 0.26754 0.68389 0.78103 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Er7 Er 0.73246 0.31611 0.21897 1.00000
  Hg1 Hg 0.54788 0.27235 0.63188 1.00000
  Hg2 Hg 0.45212 0.72765 0.36812 1.00000
  Hg3 Hg 0.68825 0.66128 0.96223 1.00000
  Hg4 Hg 0.31175 0.33872 0.03777 1.00000
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