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Er(ScHg4)2

Alexandria ALEX

Alex-ID: agm005949697 · Space group: Immm (#71)

Basic Information

Formula
Er(ScHg4)2
Alex-ID
agm005949697
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
256.51
ų
Cell a
4.8566
Å
Cell b
7.4990
Å
Cell c
8.3404
Å
α angle
116.72
°
β angle
106.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(ScHg4)2
Er
1.00 · 9.1%
Sc
2.00 · 18.2%
Hg
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-0.1816
eV/atom
Corrected total energy
-22.1110
eV
Raw total energy
-22.1110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_743_spg71

Decomposition

Sc3Hg4 ErHg3 Hg

Computed at

2023-09-29 22:20:35

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: agm005949697).

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 agm005949697
data_agm005949697
_cell_length_a     4.85663
_cell_length_b     7.49900
_cell_length_c     8.34038
_cell_angle_alpha  116.71528
_cell_angle_beta   106.92696
_cell_angle_gamma  90.00000
_cell_volume       256.51225
_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 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.19144 0.69145 0.38288 1.00000
  Sc2 Sc 0.80856 0.30855 0.61711 1.00000
  Hg1 Hg 0.65073 0.86482 0.30147 1.00000
  Hg2 Hg 0.34927 0.56335 0.69853 1.00000
  Hg3 Hg 0.15786 0.15785 0.31572 1.00000
  Hg4 Hg 0.00001 0.29866 0.00001 1.00000
  Hg5 Hg 0.84214 0.84215 0.68428 1.00000
  Hg6 Hg 0.65073 0.43665 0.30147 1.00000
  Hg7 Hg 0.34927 0.13518 0.69853 1.00000
  Hg8 Hg 0.99999 0.70134 0.99999 1.00000
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