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Er4AgHg3

Alexandria ALEX

Alex-ID: agm017372760 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Er4AgHg3
Alex-ID
agm017372760
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
197.54
ų
Cell a
8.1565
Å
Cell b
8.1565
Å
Cell c
8.1565
Å
α angle
142.75
°
β angle
142.75
°
γ angle
53.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4AgHg3
Er
4.00 · 50.0%
Ag
1.00 · 12.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.4231
eV/atom
Corrected total energy
-25.5704
eV
Raw total energy
-25.5704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Er4AgHg3

Computed at

2024-12-08 01:07:44

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: agm017372760).

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 agm017372760
data_agm017372760
_cell_length_a     8.15650
_cell_length_b     8.15650
_cell_length_c     8.15650
_cell_angle_alpha  142.74872
_cell_angle_beta   142.74872
_cell_angle_gamma  53.70258
_cell_volume       197.53784
_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 0.37664 0.87664 0.50000 1.00000
  Er2 Er 0.62336 0.12336 0.50000 1.00000
  Er3 Er 0.12336 0.62336 0.50000 1.00000
  Er4 Er 0.87664 0.37664 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.24960 0.24960 0.00000 1.00000
  Hg3 Hg 0.75040 0.75040 0.00000 1.00000
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