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Ac2Pr2Hg2Ru

Alexandria ALEX

Alex-ID: agm004545708 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pr2Hg2Ru
Alex-ID
agm004545708
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.19
ų
Cell a
4.2231
Å
Cell b
7.5655
Å
Cell c
8.1410
Å
α angle
68.98
°
β angle
74.92
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr2Hg2Ru
Ac
2.00 · 28.6%
Pr
2.00 · 28.6%
Hg
2.00 · 28.6%
Ru
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.2819
eV/atom
Corrected total energy
-29.7559
eV
Raw total energy
-29.7559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
6.0235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_66_spg71

Decomposition

Ac3HgRu Pr5HgRu2 AcHg

Computed at

2022-06-23 01:09:01.662371

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: agm004545708).

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 agm004545708
data_agm004545708
_cell_length_a     4.22306
_cell_length_b     7.56552
_cell_length_c     8.14102
_cell_angle_alpha  68.97895
_cell_angle_beta   74.91915
_cell_angle_gamma  89.96873
_cell_volume       233.18504
_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 0.20050 0.19189 0.59985 1.00000
  Ac2 Ac 0.79950 0.80811 0.40015 1.00000
  Pr1 Pr 0.48062 0.23448 0.03881 1.00000
  Pr2 Pr 0.51938 0.76552 0.96119 1.00000
  Hg1 Hg 0.12349 0.56882 0.75287 1.00000
  Hg2 Hg 0.87651 0.43118 0.24713 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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