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Ac2Sm12Hg7

Alexandria ALEX

Alex-ID: agm005671284 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ac2Sm12Hg7
Alex-ID
agm005671284
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
655.96
ų
Cell a
3.7602
Å
Cell b
14.1928
Å
Cell c
14.1928
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sm12Hg7
Ac
2.00 · 9.5%
Sm
12.00 · 57.1%
Hg
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.2384
eV/atom
Corrected total energy
-72.4314
eV
Raw total energy
-72.4314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.2430
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B7C12_15_spg174

Decomposition

Sm2Hg Ac AcHg

Computed at

2023-06-21 10:05:00.722432

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: agm005671284).

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 agm005671284
data_agm005671284
_cell_length_a     3.76020
_cell_length_b     14.19276
_cell_length_c     14.19276
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       655.95670
_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 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.66667 0.33333 1.00000
  Sm1 Sm 0.50000 0.91013 0.61192 1.00000
  Sm2 Sm 0.50000 0.70179 0.08987 1.00000
  Sm3 Sm 0.50000 0.38808 0.29821 1.00000
  Sm4 Sm 0.50000 0.21074 0.77074 1.00000
  Sm5 Sm 0.50000 0.56000 0.78926 1.00000
  Sm6 Sm 0.50000 0.22926 0.44000 1.00000
  Sm7 Sm 0.00000 0.06825 0.52326 1.00000
  Sm8 Sm 0.00000 0.45501 0.93175 1.00000
  Sm9 Sm 0.00000 0.47674 0.54499 1.00000
  Sm10 Sm 0.00000 0.76804 0.73257 1.00000
  Sm11 Sm 0.00000 0.96453 0.23196 1.00000
  Sm12 Sm 0.00000 0.26743 0.03547 1.00000
  Hg1 Hg 0.00000 0.33333 0.66667 1.00000
  Hg2 Hg 0.00000 0.03767 0.81542 1.00000
  Hg3 Hg 0.00000 0.77775 0.96233 1.00000
  Hg4 Hg 0.00000 0.18458 0.22225 1.00000
  Hg5 Hg 0.50000 0.64807 0.52265 1.00000
  Hg6 Hg 0.50000 0.87458 0.35193 1.00000
  Hg7 Hg 0.50000 0.47735 0.12542 1.00000
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