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Er4Zn3Hg

Alexandria ALEX

Alex-ID: agm016900345 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Er4Zn3Hg
Alex-ID
agm016900345
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
183.46
ų
Cell a
8.0341
Å
Cell b
8.0341
Å
Cell c
8.0341
Å
α angle
143.37
°
β angle
143.37
°
γ angle
52.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Zn3Hg
Er
4.00 · 50.0%
Zn
3.00 · 37.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.3660
eV/atom
Corrected total energy
-25.3752
eV
Raw total energy
-25.3752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
8.0528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Er5Zn4Hg Er3Zn2Hg

Computed at

2025-01-22 04:49:29

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: agm016900345).

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 agm016900345
data_agm016900345
_cell_length_a     8.03406
_cell_length_b     8.03406
_cell_length_c     8.03406
_cell_angle_alpha  143.37358
_cell_angle_beta   143.37358
_cell_angle_gamma  52.76505
_cell_volume       183.46060
_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 0.37038 0.87038 0.50000 1.00000
  Er2 Er 0.62962 0.12962 0.50000 1.00000
  Er3 Er 0.12962 0.62962 0.50000 1.00000
  Er4 Er 0.87038 0.37038 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25165 0.25165 0.00000 1.00000
  Zn3 Zn 0.74835 0.74835 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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