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Eu6Hg

Alexandria ALEX

Alex-ID: agm005406539 · Space group: Im-3m (#229)

Basic Information

Formula
Eu6Hg
Alex-ID
agm005406539
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
495.60
ų
Cell a
8.6348
Å
Cell b
8.6348
Å
Cell c
8.6348
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu6Hg
Eu
6.00 · 85.7%
Hg
1.00 · 14.3%

Energy & Stability

Energy above hull
1.1862
eV/atom
Formation energy
1.0350
eV/atom
Corrected total energy
-54.7622
eV
Raw total energy
-54.7622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4975
Total magnetisation
48.5596
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Eu2Hg Eu

Computed at

2022-12-15 16:20:34.621132

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: agm005406539).

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 agm005406539
data_agm005406539
_cell_length_a     8.63480
_cell_length_b     8.63480
_cell_length_c     8.63480
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       495.60467
_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
  Eu1 Eu 0.25000 0.75000 0.50000 1.00000
  Eu2 Eu 0.50000 0.75000 0.25000 1.00000
  Eu3 Eu 0.25000 0.50000 0.75000 1.00000
  Eu4 Eu 0.75000 0.25000 0.50000 1.00000
  Eu5 Eu 0.50000 0.25000 0.75000 1.00000
  Eu6 Eu 0.75000 0.50000 0.25000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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