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Ac2(CdHg)3

Alexandria ALEX

Alex-ID: agm005574841 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Ac2(CdHg)3
Alex-ID
agm005574841
Elements
3
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
221.78
ų
Cell a
5.3941
Å
Cell b
5.3941
Å
Cell c
9.3360
Å
α angle
73.21
°
β angle
73.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2(CdHg)3
Ac
2.00 · 25.0%
Cd
3.00 · 37.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.3517
eV/atom
Corrected total energy
-14.8840
eV
Raw total energy
-14.8840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
3.7386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_21_spg160

Decomposition

AcCdHg Ac3Cd11 AcCdHg2

Computed at

2023-06-05 12:50:37.812567

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: agm005574841).

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 agm005574841
data_agm005574841
_cell_length_a     5.39411
_cell_length_b     5.39411
_cell_length_c     9.33596
_cell_angle_alpha  73.20857
_cell_angle_beta   73.20856
_cell_angle_gamma  59.99998
_cell_volume       221.77523
_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 0.00174 0.00174 0.99479 1.00000
  Ac2 Ac 0.49833 0.49833 0.50500 1.00000
  Cd1 Cd 0.25117 0.25117 0.24650 1.00000
  Cd2 Cd 0.74864 0.74864 0.75408 1.00000
  Cd3 Cd 0.62427 0.62427 0.12719 1.00000
  Hg1 Hg 0.12638 0.12638 0.62087 1.00000
  Hg2 Hg 0.87615 0.87615 0.37156 1.00000
  Hg3 Hg 0.37332 0.37332 0.88003 1.00000
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