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Sm3(ErHg)2

Alexandria ALEX

Alex-ID: agm009659645 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(ErHg)2
Alex-ID
agm009659645
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.30
ų
Cell a
6.6951
Å
Cell b
6.6951
Å
Cell c
8.6467
Å
α angle
80.94
°
β angle
99.06
°
γ angle
147.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(ErHg)2
Sm
3.00 · 42.9%
Er
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-0.2495
eV/atom
Corrected total energy
-25.7647
eV
Raw total energy
-25.7647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Sm2Hg Er2Hg Sm

Computed at

2025-06-27 20:30:06

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: agm009659645).

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 agm009659645
data_agm009659645
_cell_length_a     6.69513
_cell_length_b     6.69513
_cell_length_c     8.64666
_cell_angle_alpha  80.93811
_cell_angle_beta   99.06189
_cell_angle_gamma  147.70137
_cell_volume       204.29550
_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 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.74301 0.25699 0.66962 1.00000
  Sm3 Sm 0.25699 0.74301 0.33038 1.00000
  Er1 Er 0.87073 0.12927 0.05448 1.00000
  Er2 Er 0.12927 0.87073 0.94552 1.00000
  Hg1 Hg 0.54977 0.45023 0.22197 1.00000
  Hg2 Hg 0.45023 0.54977 0.77803 1.00000
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