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Er6ZnHg3Os2

Alexandria ALEX

Alex-ID: agm048740261 · Space group: C2/m (#12)

Basic Information

Formula
Er6ZnHg3Os2
Alex-ID
agm048740261
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.92
ų
Cell a
7.7406
Å
Cell b
7.7406
Å
Cell c
8.9601
Å
α angle
58.76
°
β angle
58.76
°
γ angle
37.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6ZnHg3Os2
Er
6.00 · 50.0%
Zn
1.00 · 8.3%
Hg
3.00 · 25.0%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4230
eV/atom
Corrected total energy
-57.2733
eV
Raw total energy
-57.2733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
6.6092
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Er6ZnHg3Os2

Computed at

2024-11-01 11:55:28.870249

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: agm048740261).

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 agm048740261
data_agm048740261
_cell_length_a     7.74056
_cell_length_b     7.74056
_cell_length_c     8.96005
_cell_angle_alpha  58.76032
_cell_angle_beta   58.76032
_cell_angle_gamma  37.07227
_cell_volume       270.91916
_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
  Er1 Er 0.57557 0.57557 0.27442 1.00000
  Er2 Er 0.75547 0.75547 0.72027 1.00000
  Er3 Er 0.42443 0.42443 0.72558 1.00000
  Er4 Er 0.90070 0.90070 0.28047 1.00000
  Er5 Er 0.24453 0.24453 0.27973 1.00000
  Er6 Er 0.09930 0.09930 0.71953 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.83771 0.83771 0.98702 1.00000
  Hg2 Hg 0.16229 0.16229 0.01298 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.66296 0.66296 0.49986 1.00000
  Os2 Os 0.33704 0.33704 0.50014 1.00000
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