Navigation

HEAS Data Platform · Materials Science Database

Ac5Hg2RuN

Alexandria ALEX

Alex-ID: agm005151986 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac5Hg2RuN
Alex-ID
agm005151986
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
606.37
ų
Cell a
4.2452
Å
Cell b
9.9317
Å
Cell c
14.7222
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Hg2RuN
Ac
10.00 · 55.6%
Hg
4.00 · 22.2%
Ru
2.00 · 11.1%
N
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.5560
eV/atom
Corrected total energy
-86.9921
eV
Raw total energy
-86.9921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
12.6551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ac2HgN Ac3HgRu

Computed at

2023-01-17 05:34:00.114406

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: agm005151986).

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 agm005151986
data_agm005151986
_cell_length_a     4.24517
_cell_length_b     9.93167
_cell_length_c     14.72215
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.34037
_cell_volume       606.36773
_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 0.35086 0.70172 0.00573 1.00000
  Ac2 Ac 0.68529 0.37058 0.88828 1.00000
  Ac3 Ac 0.49686 0.99373 0.78913 1.00000
  Ac4 Ac 0.28232 0.56463 0.66445 1.00000
  Ac5 Ac 0.95113 0.90227 0.51739 1.00000
  Ac6 Ac 0.64914 0.29828 0.50573 1.00000
  Ac7 Ac 0.31471 0.62942 0.38828 1.00000
  Ac8 Ac 0.50314 0.00627 0.28913 1.00000
  Ac9 Ac 0.71768 0.43537 0.16445 1.00000
  Ac10 Ac 0.04887 0.09773 0.01739 1.00000
  Hg1 Hg 0.86376 0.72751 0.82230 1.00000
  Hg2 Hg 0.10623 0.21245 0.68019 1.00000
  Hg3 Hg 0.13624 0.27249 0.32230 1.00000
  Hg4 Hg 0.89377 0.78755 0.18019 1.00000
  Ru1 Ru 0.79091 0.58182 0.52850 1.00000
  Ru2 Ru 0.20909 0.41818 0.02850 1.00000
  N1 N 0.55696 0.11391 0.92800 1.00000
  N2 N 0.44304 0.88609 0.42800 1.00000
Get direct link