Navigation

HEAS Data Platform · Materials Science Database

Er6Hg3OsRu2

Alexandria ALEX

Alex-ID: agm041237299 · Space group: P2/m (#10)

Basic Information

Formula
Er6Hg3OsRu2
Alex-ID
agm041237299
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
267.45
ų
Cell a
3.4417
Å
Cell b
8.3199
Å
Cell c
10.2489
Å
α angle
65.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Hg3OsRu2
Er
6.00 · 50.0%
Hg
3.00 · 25.0%
Os
1.00 · 8.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.4692
eV/atom
Corrected total energy
-63.8720
eV
Raw total energy
-63.8720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
9.2560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Er8Hg4Os3Ru Er8Hg4OsRu3

Computed at

2024-10-02 01:59:14.213612

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: agm041237299).

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 agm041237299
data_agm041237299
_cell_length_a     3.44168
_cell_length_b     8.31989
_cell_length_c     10.24891
_cell_angle_alpha  65.69066
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.45096
_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 0.00000 0.28350 0.40678 1.00000
  Er2 Er 0.00000 0.28412 0.07202 1.00000
  Er3 Er 0.00000 0.71650 0.59322 1.00000
  Er4 Er 0.00000 0.28424 0.73828 1.00000
  Er5 Er 0.00000 0.71576 0.26172 1.00000
  Er6 Er 0.00000 0.71588 0.92798 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.99798 0.66834 1.00000
  Hg3 Hg 0.50000 0.00202 0.33166 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.49967 0.16588 1.00000
  Ru2 Ru 0.50000 0.50033 0.83412 1.00000
Get direct link