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Ac3Zn5Hg6

Alexandria ALEX

Alex-ID: agm005711684 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ac3Zn5Hg6
Alex-ID
agm005711684
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
684.33
ų
Cell a
4.9011
Å
Cell b
9.5342
Å
Cell c
14.6451
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Zn5Hg6
Ac
6.00 · 21.4%
Zn
10.00 · 35.7%
Hg
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-0.2784
eV/atom
Corrected total energy
-49.5587
eV
Raw total energy
-49.5587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

Ac2Zn17 AcZn4 AcHg3

Computed at

2023-06-30 16:22:16.304135

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: agm005711684).

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 agm005711684
data_agm005711684
_cell_length_a     4.90109
_cell_length_b     9.53418
_cell_length_c     14.64508
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       684.33354
_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 0.25040 0.70128 1.00000
  Ac2 Ac 0.50000 0.74960 0.20128 1.00000
  Ac3 Ac 0.50000 0.74960 0.79872 1.00000
  Ac4 Ac 0.00000 0.25278 0.00000 1.00000
  Ac5 Ac 0.50000 0.74722 0.50000 1.00000
  Ac6 Ac 0.00000 0.25040 0.29872 1.00000
  Zn1 Zn 0.00000 0.53645 0.86247 1.00000
  Zn2 Zn 0.00000 0.88978 0.65882 1.00000
  Zn3 Zn 0.00000 0.74362 0.00000 1.00000
  Zn4 Zn 0.50000 0.46355 0.63753 1.00000
  Zn5 Zn 0.50000 0.25638 0.50000 1.00000
  Zn6 Zn 0.00000 0.53645 0.13753 1.00000
  Zn7 Zn 0.50000 0.46355 0.36247 1.00000
  Zn8 Zn 0.00000 0.88978 0.34118 1.00000
  Zn9 Zn 0.50000 0.11022 0.84118 1.00000
  Zn10 Zn 0.50000 0.11022 0.15882 1.00000
  Hg1 Hg 0.00000 0.97336 0.85446 1.00000
  Hg2 Hg 0.50000 0.02664 0.64554 1.00000
  Hg3 Hg 0.50000 0.39005 0.83645 1.00000
  Hg4 Hg 0.50000 0.57626 0.00000 1.00000
  Hg5 Hg 0.00000 0.42374 0.50000 1.00000
  Hg6 Hg 0.00000 0.60995 0.66355 1.00000
  Hg7 Hg 0.00000 0.60995 0.33645 1.00000
  Hg8 Hg 0.50000 0.94397 0.00000 1.00000
  Hg9 Hg 0.00000 0.97336 0.14554 1.00000
  Hg10 Hg 0.50000 0.39005 0.16355 1.00000
  Hg11 Hg 0.00000 0.05603 0.50000 1.00000
  Hg12 Hg 0.50000 0.02664 0.35446 1.00000
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