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ErScHg4

Alexandria ALEX

Alex-ID: agm003751925 · Space group: Amm2 (#38)

Basic Information

Formula
ErScHg4
Alex-ID
agm003751925
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
139.74
ų
Cell a
3.8022
Å
Cell b
5.0965
Å
Cell c
7.4592
Å
α angle
90.00
°
β angle
104.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErScHg4
Er
1.00 · 16.7%
Sc
1.00 · 16.7%
Hg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.2862
eV/atom
Corrected total energy
-14.0554
eV
Raw total energy
-14.0554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
3.2729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1401_spg38

Decomposition

ErHg3 ScHg

Computed at

2022-05-02 11:42:52.209325

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: agm003751925).

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 agm003751925
data_agm003751925
_cell_length_a     3.80218
_cell_length_b     5.09653
_cell_length_c     7.45918
_cell_angle_alpha  89.99855
_cell_angle_beta   104.81186
_cell_angle_gamma  90.00152
_cell_volume       139.74030
_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 0.35347 0.49726 0.95443 1.00000
  Sc1 Sc 0.14916 0.99734 0.54148 1.00000
  Hg1 Hg 0.48676 0.99727 0.21777 1.00000
  Hg2 Hg 0.81337 0.99726 0.86977 1.00000
  Hg3 Hg 0.68369 0.49730 0.61551 1.00000
  Hg4 Hg 0.02135 0.49729 0.28988 1.00000
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