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Er5ZrHg6

Alexandria ALEX

Alex-ID: agm006117112 · Space group: Cmmm (#65)

Basic Information

Formula
Er5ZrHg6
Alex-ID
agm006117112
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
294.44
ų
Cell a
5.1630
Å
Cell b
7.3435
Å
Cell c
8.1660
Å
α angle
90.00
°
β angle
71.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5ZrHg6
Hg
6.00 · 50.0%
Zr
1.00 · 8.3%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.3758
eV/atom
Corrected total energy
-38.0376
eV
Raw total energy
-38.0376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.4579
Total magnetisation
1.8721
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Er3Hg4 Zr3Hg ErHg

Computed at

2023-09-19 16:53:32.942138

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: agm006117112).

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 agm006117112
data_agm006117112
_cell_length_a     5.16296
_cell_length_b     7.34351
_cell_length_c     8.16602
_cell_angle_alpha  89.99999
_cell_angle_beta   71.98971
_cell_angle_gamma  89.99995
_cell_volume       294.43797
_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
  Hg1 Hg 0.83299 0.75327 0.33281 1.00000
  Hg2 Hg 0.83299 0.24673 0.33281 1.00000
  Hg3 Hg 0.50000 0.25340 0.00000 1.00000
  Hg4 Hg 0.50000 0.74660 1.00000 1.00000
  Hg5 Hg 0.16701 0.75327 0.66719 1.00000
  Hg6 Hg 0.16701 0.24673 0.66719 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.66823 0.50000 0.66422 1.00000
  Er2 Er 0.33715 1.00000 0.32397 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.66285 0.00000 0.67603 1.00000
  Er5 Er 0.33177 0.50000 0.33578 1.00000
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