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Sm6AgHg2

Alexandria ALEX

Alex-ID: agm003483271 · Space group: Immm (#71)

Basic Information

Formula
Sm6AgHg2
Alex-ID
agm003483271
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
294.00
ų
Cell a
5.1513
Å
Cell b
7.3790
Å
Cell c
8.9386
Å
α angle
114.38
°
β angle
106.52
°
γ angle
90.00
°

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
0.2520
eV/atom
Formation energy
-0.0197
eV/atom
Corrected total energy
-32.0913
eV
Raw total energy
-32.0913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.8184
Total magnetisation
1.2779
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

Sm2Hg SmAg Sm

Computed at

2022-02-23 09:20:39.307293

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: agm003483271).

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 agm003483271
data_agm003483271
_cell_length_a     5.15125
_cell_length_b     7.37898
_cell_length_c     8.93855
_cell_angle_alpha  114.37843
_cell_angle_beta   106.52324
_cell_angle_gamma  90.00000
_cell_volume       293.99670
_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 0.16463 0.41271 0.32975 1.00000
  Sm2 Sm 0.83537 0.08296 0.67025 1.00000
  Sm3 Sm 0.83537 0.58729 0.67025 1.00000
  Sm4 Sm 0.50000 0.24634 1.00000 1.00000
  Sm5 Sm 0.16463 0.91704 0.32975 1.00000
  Sm6 Sm 0.50000 0.75366 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.66617 0.66661 0.33321 1.00000
  Hg2 Hg 0.33383 0.33339 0.66679 1.00000
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