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Er6ZnHg5

Alexandria ALEX

Alex-ID: agm006104366 · Space group: Cmmm (#65)

Basic Information

Formula
Er6ZnHg5
Alex-ID
agm006104366
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
296.16
ų
Cell a
5.1743
Å
Cell b
7.3391
Å
Cell c
8.2168
Å
α angle
90.00
°
β angle
71.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6ZnHg5
Zn
1.00 · 8.3%
Hg
5.00 · 41.7%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.4300
eV/atom
Corrected total energy
-35.6195
eV
Raw total energy
-35.6195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
9.0217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Er2ZnHg ErHg

Computed at

2023-09-13 01:33:49.362741

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: agm006104366).

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 agm006104366
data_agm006104366
_cell_length_a     5.17428
_cell_length_b     7.33908
_cell_length_c     8.21683
_cell_angle_alpha  89.99990
_cell_angle_beta   71.64771
_cell_angle_gamma  89.99966
_cell_volume       296.15907
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.66642 0.50000 0.66716 1.00000
  Hg2 Hg 0.33662 0.00000 0.32677 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.66338 1.00000 0.67323 1.00000
  Hg5 Hg 0.33358 0.50000 0.33284 1.00000
  Er1 Er 0.83536 0.75348 0.32930 1.00000
  Er2 Er 0.83534 0.24652 0.32930 1.00000
  Er3 Er 0.50001 0.24501 1.00000 1.00000
  Er4 Er 0.49999 0.75499 0.00000 1.00000
  Er5 Er 0.16466 0.75348 0.67070 1.00000
  Er6 Er 0.16464 0.24652 0.67070 1.00000
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