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Ac3Cd6Hg5

Alexandria ALEX

Alex-ID: agm005705461 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ac3Cd6Hg5
Alex-ID
agm005705461
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
756.24
ų
Cell a
5.0868
Å
Cell b
10.0049
Å
Cell c
14.8592
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Cd6Hg5
Ac
6.00 · 21.4%
Cd
12.00 · 42.9%
Hg
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.2954
eV/atom
Corrected total energy
-47.6141
eV
Raw total energy
-47.6141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

Ac3Cd11 AcCd11 AcCdHg2

Computed at

2023-06-30 09:29:12.136251

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: agm005705461).

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 agm005705461
data_agm005705461
_cell_length_a     5.08682
_cell_length_b     10.00493
_cell_length_c     14.85924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       756.23548
_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 0.00000 0.25058 0.70664 1.00000
  Ac2 Ac 0.50000 0.74942 0.20664 1.00000
  Ac3 Ac 0.50000 0.74942 0.79336 1.00000
  Ac4 Ac 0.00000 0.25725 0.00000 1.00000
  Ac5 Ac 0.50000 0.74275 0.50000 1.00000
  Ac6 Ac 0.00000 0.25058 0.29336 1.00000
  Cd1 Cd 0.00000 0.96884 0.85925 1.00000
  Cd2 Cd 0.50000 0.03116 0.64075 1.00000
  Cd3 Cd 0.50000 0.39256 0.84567 1.00000
  Cd4 Cd 0.50000 0.57534 0.00000 1.00000
  Cd5 Cd 0.00000 0.42466 0.50000 1.00000
  Cd6 Cd 0.00000 0.60744 0.65433 1.00000
  Cd7 Cd 0.00000 0.60744 0.34567 1.00000
  Cd8 Cd 0.50000 0.93087 0.00000 1.00000
  Cd9 Cd 0.00000 0.96884 0.14075 1.00000
  Cd10 Cd 0.50000 0.39256 0.15433 1.00000
  Cd11 Cd 0.00000 0.06913 0.50000 1.00000
  Cd12 Cd 0.50000 0.03116 0.35925 1.00000
  Hg1 Hg 0.00000 0.53369 0.85530 1.00000
  Hg2 Hg 0.00000 0.88969 0.65784 1.00000
  Hg3 Hg 0.00000 0.75357 0.00000 1.00000
  Hg4 Hg 0.50000 0.46631 0.64470 1.00000
  Hg5 Hg 0.50000 0.24643 0.50000 1.00000
  Hg6 Hg 0.00000 0.53369 0.14470 1.00000
  Hg7 Hg 0.50000 0.46631 0.35530 1.00000
  Hg8 Hg 0.00000 0.88969 0.34216 1.00000
  Hg9 Hg 0.50000 0.11031 0.84216 1.00000
  Hg10 Hg 0.50000 0.11031 0.15784 1.00000
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