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Sm3Mg7Hg4

Alexandria ALEX

Alex-ID: agm005705222 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Mg7Hg4
Alex-ID
agm005705222
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.20
ų
Cell a
4.4589
Å
Cell b
9.0313
Å
Cell c
9.4084
Å
α angle
72.22
°
β angle
76.29
°
γ angle
75.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Mg7Hg4
Sm
3.00 · 21.4%
Mg
7.00 · 50.0%
Hg
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.2757
eV/atom
Corrected total energy
-30.6367
eV
Raw total energy
-30.6367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

SmMg3Hg2 SmMgHg Mg

Computed at

2023-06-29 17:24:49.160051

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: agm005705222).

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 agm005705222
data_agm005705222
_cell_length_a     4.45888
_cell_length_b     9.03125
_cell_length_c     9.40837
_cell_angle_alpha  72.21793
_cell_angle_beta   76.29262
_cell_angle_gamma  75.70834
_cell_volume       344.20109
_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 0.30804 0.18507 0.19884 1.00000
  Sm2 Sm 0.69196 0.81493 0.80116 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.32214 0.83768 0.51805 1.00000
  Mg2 Mg 0.48905 0.22127 0.80062 1.00000
  Mg3 Mg 0.83656 0.39464 0.93225 1.00000
  Mg4 Mg 0.67786 0.16232 0.48195 1.00000
  Mg5 Mg 0.16344 0.60536 0.06775 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.51095 0.77873 0.19938 1.00000
  Hg1 Hg 0.65487 0.44367 0.24660 1.00000
  Hg2 Hg 0.34513 0.55633 0.75340 1.00000
  Hg3 Hg 0.88097 0.90788 0.33017 1.00000
  Hg4 Hg 0.11902 0.09212 0.66983 1.00000
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