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Er2SnHg

Alexandria ALEX

Alex-ID: agm003629263 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Er2SnHg
Alex-ID
agm003629263
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
214.70
ų
Cell a
4.3714
Å
Cell b
6.0624
Å
Cell c
8.7138
Å
α angle
111.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2SnHg
Er
4.00 · 50.0%
Sn
2.00 · 25.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.5469
eV/atom
Corrected total energy
-31.3540
eV
Raw total energy
-31.3540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
6.8259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_141_spg11

Decomposition

Er3Hg4 Er5Sn4

Computed at

2022-04-15 03:19:49.032654

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: agm003629263).

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 agm003629263
data_agm003629263
_cell_length_a     4.37141
_cell_length_b     6.06245
_cell_length_c     8.71377
_cell_angle_alpha  111.61053
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.69509
_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 0.75000 0.22069 0.43008 1.00000
  Er2 Er 0.25000 0.77931 0.56992 1.00000
  Er3 Er 0.25000 0.77069 0.06867 1.00000
  Er4 Er 0.75000 0.22931 0.93133 1.00000
  Sn1 Sn 0.25000 0.32533 0.20679 1.00000
  Sn2 Sn 0.75000 0.67467 0.79321 1.00000
  Hg1 Hg 0.75000 0.68764 0.29935 1.00000
  Hg2 Hg 0.25000 0.31236 0.70065 1.00000
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