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Sm2Er3Hg2

Alexandria ALEX

Alex-ID: agm003312082 · Space group: R-3m (#166)

Basic Information

Formula
Sm2Er3Hg2
Alex-ID
agm003312082
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.06
ų
Cell a
5.3780
Å
Cell b
5.3814
Å
Cell c
8.5230
Å
α angle
108.35
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Er3Hg2
Sm
2.00 · 28.6%
Er
3.00 · 42.9%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-0.2129
eV/atom
Corrected total energy
-25.3476
eV
Raw total energy
-25.3476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_30_spg166

Decomposition

Sm2Hg Er2Hg Sm

Computed at

2022-02-04 00:55:16.990677

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: agm003312082).

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 agm003312082
data_agm003312082
_cell_length_a     5.37802
_cell_length_b     5.38141
_cell_length_c     8.52300
_cell_angle_alpha  108.34666
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97920
_cell_volume       199.05831
_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
  Sm1 Sm 0.92449 0.84897 0.27278 1.00000
  Sm2 Sm 0.07551 0.15103 0.72722 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.65734 0.31467 0.47202 1.00000
  Er3 Er 0.34266 0.68533 0.52798 1.00000
  Hg1 Hg 0.78581 0.57162 0.85718 1.00000
  Hg2 Hg 0.21419 0.42838 0.14282 1.00000
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