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Er(InHg)3

Alexandria ALEX

Alex-ID: agm005993762 · Space group: Cmmm (#65)

Basic Information

Formula
Er(InHg)3
Alex-ID
agm005993762
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
366.64
ų
Cell a
7.3728
Å
Cell b
7.3728
Å
Cell c
6.7452
Å
α angle
89.92
°
β angle
89.92
°
γ angle
89.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(InHg)3
Er
2.00 · 14.3%
In
6.00 · 42.9%
Hg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1286
eV/atom
Formation energy
-0.0776
eV/atom
Corrected total energy
-28.9956
eV
Raw total energy
-28.9956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
7.4205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

ErIn3 Hg

Computed at

2023-08-07 20:54:14.350025

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: agm005993762).

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 agm005993762
data_agm005993762
_cell_length_a     7.37285
_cell_length_b     7.37285
_cell_length_c     6.74518
_cell_angle_alpha  89.92241
_cell_angle_beta   89.92240
_cell_angle_gamma  89.45787
_cell_volume       366.64325
_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 0.26380 0.26380 0.99984 1.00000
  Er2 Er 0.73620 0.73620 0.00016 1.00000
  In1 In 0.22935 0.22935 0.49947 1.00000
  In2 In 0.34548 0.65452 0.50000 1.00000
  In3 In 0.65452 0.34548 0.50000 1.00000
  In4 In 0.28706 0.71294 0.00000 1.00000
  In5 In 0.71294 0.28706 1.00000 1.00000
  In6 In 0.77065 0.77065 0.50053 1.00000
  Hg1 Hg 0.00014 0.00014 0.76837 1.00000
  Hg2 Hg 0.50009 0.00001 0.25509 1.00000
  Hg3 Hg 0.00001 0.50009 0.25509 1.00000
  Hg4 Hg 0.49991 0.99999 0.74491 1.00000
  Hg5 Hg 0.99999 0.49991 0.74491 1.00000
  Hg6 Hg 0.99986 0.99986 0.23163 1.00000
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