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Ac2Sm3Hg4

Alexandria ALEX

Alex-ID: agm005685759 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac2Sm3Hg4
Alex-ID
agm005685759
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
567.52
ų
Cell a
8.4274
Å
Cell b
9.2502
Å
Cell c
7.7754
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sm3Hg4
Ac
4.00 · 22.2%
Sm
6.00 · 33.3%
Hg
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.3731
eV/atom
Corrected total energy
-54.3779
eV
Raw total energy
-54.3779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.2540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Sm2Hg SmHg AcHg

Computed at

2023-06-30 23:45:29.477681

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: agm005685759).

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 agm005685759
data_agm005685759
_cell_length_a     8.42740
_cell_length_b     9.25024
_cell_length_c     7.77544
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.56289
_cell_volume       567.51999
_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
  Ac1 Ac 0.56279 0.19158 0.33066 1.00000
  Ac2 Ac 0.93721 0.80842 0.83066 1.00000
  Ac3 Ac 0.43721 0.80842 0.66934 1.00000
  Ac4 Ac 0.06279 0.19158 0.16934 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.72980 0.24195 0.84001 1.00000
  Sm4 Sm 0.77020 0.75805 0.34001 1.00000
  Sm5 Sm 0.27020 0.75805 0.15999 1.00000
  Sm6 Sm 0.22980 0.24195 0.65999 1.00000
  Hg1 Hg 0.84750 0.07237 0.54898 1.00000
  Hg2 Hg 0.65250 0.92763 0.04898 1.00000
  Hg3 Hg 0.15250 0.92763 0.45102 1.00000
  Hg4 Hg 0.34750 0.07237 0.95102 1.00000
  Hg5 Hg 0.86424 0.50316 0.12547 1.00000
  Hg6 Hg 0.63576 0.49684 0.62547 1.00000
  Hg7 Hg 0.13576 0.49684 0.87453 1.00000
  Hg8 Hg 0.36424 0.50316 0.37453 1.00000
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