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Ac6Co4Hg

Alexandria ALEX

Alex-ID: agm006088021 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ac6Co4Hg
Alex-ID
agm006088021
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
645.17
ų
Cell a
4.2511
Å
Cell b
7.3010
Å
Cell c
21.7283
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Co4Hg
Ac
12.00 · 54.5%
Co
8.00 · 36.4%
Hg
2.00 · 9.1%

Energy & Stability

Energy above hull
0.1270
eV/atom
Formation energy
0.0023
eV/atom
Corrected total energy
-106.9637
eV
Raw total energy
-106.9637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
15.0707
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C6_215_spg63

Decomposition

Ac5CoHg2 AcCo

Computed at

2023-10-03 22:33:53

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: agm006088021).

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 agm006088021
data_agm006088021
_cell_length_a     4.25107
_cell_length_b     7.30102
_cell_length_c     21.72831
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.92554
_cell_volume       645.17387
_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 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  Ac3 Ac 0.03434 0.06867 0.35008 1.00000
  Ac4 Ac 0.96566 0.93133 0.64992 1.00000
  Ac5 Ac 0.96566 0.93133 0.85008 1.00000
  Ac6 Ac 0.03434 0.06867 0.14992 1.00000
  Ac7 Ac 0.76652 0.53303 0.41726 1.00000
  Ac8 Ac 0.23348 0.46697 0.58274 1.00000
  Ac9 Ac 0.23348 0.46697 0.91726 1.00000
  Ac10 Ac 0.76652 0.53303 0.08274 1.00000
  Ac11 Ac 0.34423 0.68847 0.25000 1.00000
  Ac12 Ac 0.65577 0.31153 0.75000 1.00000
  Co1 Co 0.86485 0.72971 0.54231 1.00000
  Co2 Co 0.39566 0.79132 0.13009 1.00000
  Co3 Co 0.13515 0.27029 0.45769 1.00000
  Co4 Co 0.60434 0.20868 0.86991 1.00000
  Co5 Co 0.86485 0.72971 0.95769 1.00000
  Co6 Co 0.13515 0.27029 0.04231 1.00000
  Co7 Co 0.60434 0.20868 0.63009 1.00000
  Co8 Co 0.39566 0.79132 0.36991 1.00000
  Hg1 Hg 0.65245 0.30490 0.25000 1.00000
  Hg2 Hg 0.34755 0.69510 0.75000 1.00000
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