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Er3HgOs

Alexandria ALEX

Alex-ID: agm005803159 · Space group: Fmmm (#69)

Basic Information

Formula
Er3HgOs
Alex-ID
agm005803159
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
247.14
ų
Cell a
5.7795
Å
Cell b
5.7795
Å
Cell c
8.6228
Å
α angle
101.98
°
β angle
101.98
°
γ angle
112.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3HgOs
Er
6.00 · 60.0%
Hg
2.00 · 20.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.3706
eV/atom
Corrected total energy
-54.2646
eV
Raw total energy
-54.2646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0364
eV
DOS at Fermi level
6.2089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6933_spg2

Decomposition

Er6Hg5Os Er4HgOs Er5HgOs2

Computed at

2023-07-03 18:22:24.375459

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: agm005803159).

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 agm005803159
data_agm005803159
_cell_length_a     5.77955
_cell_length_b     5.77954
_cell_length_c     8.62280
_cell_angle_alpha  101.98452
_cell_angle_beta   101.98286
_cell_angle_gamma  112.36112
_cell_volume       247.14076
_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 0.30054 0.80055 0.10109 1.00000
  Er2 Er 0.69946 0.19945 0.89891 1.00000
  Er3 Er 0.07546 0.20253 0.27799 1.00000
  Er4 Er 0.92454 0.79747 0.72201 1.00000
  Er5 Er 0.70252 0.57550 0.27801 1.00000
  Er6 Er 0.29748 0.42450 0.72199 1.00000
  Hg1 Hg 0.71539 0.21539 0.50000 1.00000
  Hg2 Hg 0.28461 0.78461 0.50000 1.00000
  Os1 Os 0.25000 0.25000 1.00000 1.00000
  Os2 Os 0.75000 0.75000 0.00000 1.00000
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