Navigation

HEAS Data Platform · Materials Science Database

Ac3Sm7Hg4

Alexandria ALEX

Alex-ID: agm005705808 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Sm7Hg4
Alex-ID
agm005705808
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
465.96
ų
Cell a
5.1658
Å
Cell b
9.9952
Å
Cell c
10.0452
Å
α angle
71.32
°
β angle
75.10
°
γ angle
75.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Sm7Hg4
Ac
3.00 · 21.4%
Sm
7.00 · 50.0%
Hg
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.2185
eV/atom
Corrected total energy
-49.8921
eV
Raw total energy
-49.8921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
16.4758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Sm2Hg Ac AcHg

Computed at

2023-06-29 17:53:29.142639

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: agm005705808).

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 agm005705808
data_agm005705808
_cell_length_a     5.16581
_cell_length_b     9.99519
_cell_length_c     10.04515
_cell_angle_alpha  71.32223
_cell_angle_beta   75.10021
_cell_angle_gamma  75.02399
_cell_volume       465.96330
_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 0.31723 0.18319 0.18235 1.00000
  Ac2 Ac 0.68277 0.81681 0.81765 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.30374 0.85680 0.53571 1.00000
  Sm2 Sm 0.48815 0.23824 0.78547 1.00000
  Sm3 Sm 0.83472 0.39805 0.93250 1.00000
  Sm4 Sm 0.69626 0.14320 0.46429 1.00000
  Sm5 Sm 0.16528 0.60195 0.06750 1.00000
  Sm6 Sm 0.00000 0.00000 0.00000 1.00000
  Sm7 Sm 0.51185 0.76176 0.21453 1.00000
  Hg1 Hg 0.66082 0.43591 0.24246 1.00000
  Hg2 Hg 0.33918 0.56409 0.75754 1.00000
  Hg3 Hg 0.89218 0.87795 0.33770 1.00000
  Hg4 Hg 0.10782 0.12205 0.66230 1.00000
Get direct link