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Ac2CdHgRu

Alexandria ALEX

Alex-ID: agm005001237 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ac2CdHgRu
Alex-ID
agm005001237
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
294.55
ų
Cell a
4.2705
Å
Cell b
8.8037
Å
Cell c
8.6615
Å
α angle
115.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CdHgRu
Ac
4.00 · 40.0%
Cd
2.00 · 20.0%
Hg
2.00 · 20.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.3064
eV/atom
Corrected total energy
-40.6180
eV
Raw total energy
-40.6180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.7815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

AcCd2 Ac3HgRu Ru AcHg

Computed at

2022-07-05 02:13:55.510907

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: agm005001237).

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 agm005001237
data_agm005001237
_cell_length_a     4.27055
_cell_length_b     8.80372
_cell_length_c     8.66150
_cell_angle_alpha  115.24080
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.55253
_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 0.75000 0.88182 0.65268 1.00000
  Ac2 Ac 0.75000 0.71333 0.00631 1.00000
  Ac3 Ac 0.25000 0.11818 0.34732 1.00000
  Ac4 Ac 0.25000 0.28667 0.99369 1.00000
  Cd1 Cd 0.25000 0.56212 0.64719 1.00000
  Cd2 Cd 0.75000 0.43788 0.35281 1.00000
  Hg1 Hg 0.25000 0.69664 0.31208 1.00000
  Hg2 Hg 0.75000 0.30336 0.68792 1.00000
  Ru1 Ru 0.25000 0.90715 0.91258 1.00000
  Ru2 Ru 0.75000 0.09285 0.08742 1.00000
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