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Er3In2Hg

Alexandria ALEX

Alex-ID: agm017322437 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Er3In2Hg
Alex-ID
agm017322437
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
154.51
ų
Cell a
8.3930
Å
Cell b
8.3930
Å
Cell c
3.6547
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3In2Hg
Er
3.00 · 50.0%
In
2.00 · 33.3%
Hg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.4292
eV/atom
Corrected total energy
-22.1640
eV
Raw total energy
-22.1640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4640_spg44

Decomposition

Er2InHg ErIn

Computed at

2024-12-05 08:17:08

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: agm017322437).

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 agm017322437
data_agm017322437
_cell_length_a     8.39298
_cell_length_b     8.39298
_cell_length_c     3.65465
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11676
_cell_volume       154.51306
_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 0.83651 0.16349 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.16349 0.83651 0.00000 1.00000
  In1 In 0.33275 0.66725 0.50000 1.00000
  In2 In 0.66725 0.33275 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
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