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Sr2ErHg3

Alexandria ALEX

Alex-ID: agm035477231 · Space group: Cmmm (#65)

Basic Information

Formula
Sr2ErHg3
Alex-ID
agm035477231
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
175.90
ų
Cell a
8.7549
Å
Cell b
8.7549
Å
Cell c
3.8737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ErHg3
Sr
2.00 · 33.3%
Er
1.00 · 16.7%
Hg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.4596
eV/atom
Corrected total energy
-11.7825
eV
Raw total energy
-11.7825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1715_spg65

Decomposition

SrEr3Hg4 SrHg

Computed at

2025-04-15 09:44:33

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: agm035477231).

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 agm035477231
data_agm035477231
_cell_length_a     8.75487
_cell_length_b     8.75487
_cell_length_c     3.87371
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.66992
_cell_volume       175.90097
_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
  Sr1 Sr 0.16974 0.83026 0.50000 1.00000
  Sr2 Sr 0.83026 0.16974 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.65055 0.34945 0.00000 1.00000
  Hg3 Hg 0.34945 0.65055 0.00000 1.00000
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