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Ac6Hg2RuPt

Alexandria ALEX

Alex-ID: agm004969735 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ac6Hg2RuPt
Alex-ID
agm004969735
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
726.68
ų
Cell a
7.6812
Å
Cell b
8.3382
Å
Cell c
11.3474
Å
α angle
90.00
°
β angle
89.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Hg2RuPt
Ac
12.00 · 60.0%
Hg
4.00 · 20.0%
Ru
2.00 · 10.0%
Pt
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-0.4704
eV/atom
Corrected total energy
-90.8812
eV
Raw total energy
-90.8812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
17.3736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

Ac3HgRu Ac5Hg2Ru Ac7HgPt5

Computed at

2022-08-02 09:01:47.297549

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: agm004969735).

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 agm004969735
data_agm004969735
_cell_length_a     7.68117
_cell_length_b     8.33819
_cell_length_c     11.34743
_cell_angle_alpha  89.99994
_cell_angle_beta   89.10299
_cell_angle_gamma  89.99996
_cell_volume       726.68091
_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 0.31161 0.68329 0.05973 1.00000
  Ac2 Ac 0.81161 0.81672 0.55974 1.00000
  Ac3 Ac 0.68839 0.31671 0.94027 1.00000
  Ac4 Ac 0.18839 0.18328 0.44026 1.00000
  Ac5 Ac 0.32577 0.69302 0.43994 1.00000
  Ac6 Ac 0.82576 0.80699 0.93995 1.00000
  Ac7 Ac 0.67423 0.30698 0.56006 1.00000
  Ac8 Ac 0.17424 0.19301 0.06005 1.00000
  Ac9 Ac 0.87336 0.52603 0.24564 1.00000
  Ac10 Ac 0.37336 0.97397 0.74565 1.00000
  Ac11 Ac 0.12664 0.47397 0.75436 1.00000
  Ac12 Ac 0.62664 0.02603 0.25435 1.00000
  Hg1 Hg 0.04292 0.89822 0.25342 1.00000
  Hg2 Hg 0.54292 0.60178 0.75343 1.00000
  Hg3 Hg 0.95708 0.10178 0.74658 1.00000
  Hg4 Hg 0.45708 0.39822 0.24657 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
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