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Sm6AgHg2

Alexandria ALEX

Alex-ID: agm005644650 · Space group: Fmmm (#69)

Basic Information

Formula
Sm6AgHg2
Alex-ID
agm005644650
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
264.25
ų
Cell a
5.2319
Å
Cell b
6.9556
Å
Cell c
8.2617
Å
α angle
83.17
°
β angle
71.54
°
γ angle
67.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6AgHg2
Sm
6.00 · 66.7%
Ag
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-0.2397
eV/atom
Corrected total energy
-34.0713
eV
Raw total energy
-34.0713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.2313
Total magnetisation
1.8342
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

Sm2Hg SmAg Sm

Computed at

2023-07-06 09:56:32.499120

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: agm005644650).

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 agm005644650
data_agm005644650
_cell_length_a     5.23195
_cell_length_b     6.95556
_cell_length_c     8.26173
_cell_angle_alpha  83.17496
_cell_angle_beta   71.54031
_cell_angle_gamma  67.90781
_cell_volume       264.24601
_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 0.98666 0.19515 0.83153 1.00000
  Sm2 Sm 0.31837 0.19466 0.16859 1.00000
  Sm3 Sm 0.68163 0.80534 0.83141 1.00000
  Sm4 Sm 0.35034 0.79918 0.50014 1.00000
  Sm5 Sm 0.64966 0.20082 0.49986 1.00000
  Sm6 Sm 0.01334 0.80485 0.16847 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.33291 0.49968 0.83450 1.00000
  Hg2 Hg 0.66709 0.50032 0.16550 1.00000
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