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Ac3In7Hg4

Alexandria ALEX

Alex-ID: agm005705633 · Space group: C2/m (#12)

Basic Information

Formula
Ac3In7Hg4
Alex-ID
agm005705633
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.63
ų
Cell a
4.8695
Å
Cell b
9.4798
Å
Cell c
9.4637
Å
α angle
72.88
°
β angle
75.09
°
γ angle
75.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3In7Hg4
Ac
3.00 · 21.4%
In
7.00 · 50.0%
Hg
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.3383
eV/atom
Corrected total energy
-37.8926
eV
Raw total energy
-37.8926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
5.3548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

AcIn3 AcInHg2 In

Computed at

2023-06-29 16:45:30.672397

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: agm005705633).

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 agm005705633
data_agm005705633
_cell_length_a     4.86952
_cell_length_b     9.47983
_cell_length_c     9.46370
_cell_angle_alpha  72.88343
_cell_angle_beta   75.09166
_cell_angle_gamma  75.11763
_cell_volume       395.62684
_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 0.31350 0.17838 0.19463 1.00000
  Ac2 Ac 0.68650 0.82162 0.80537 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  In1 In 0.34225 0.79247 0.52304 1.00000
  In2 In 0.49308 0.21187 0.80196 1.00000
  In3 In 0.84511 0.38434 0.92544 1.00000
  In4 In 0.65775 0.20753 0.47696 1.00000
  In5 In 0.15489 0.61566 0.07456 1.00000
  In6 In 0.00000 0.00000 0.00000 1.00000
  In7 In 0.50692 0.78813 0.19804 1.00000
  Hg1 Hg 0.65726 0.45984 0.22563 1.00000
  Hg2 Hg 0.34274 0.54016 0.77437 1.00000
  Hg3 Hg 0.85475 0.92328 0.36722 1.00000
  Hg4 Hg 0.14525 0.07672 0.63278 1.00000
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