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Ac3Mg9Hg2

Alexandria ALEX

Alex-ID: agm005606576 · Space group: Immm (#71)

Basic Information

Formula
Ac3Mg9Hg2
Alex-ID
agm005606576
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
391.13
ų
Cell a
5.1538
Å
Cell b
9.2795
Å
Cell c
9.2795
Å
α angle
69.45
°
β angle
73.88
°
γ angle
73.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Mg9Hg2
Ac
3.00 · 21.4%
Mg
9.00 · 64.3%
Hg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.1288
eV/atom
Corrected total energy
-29.2013
eV
Raw total energy
-29.2013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9614
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

AcMgHg Ac2Mg17 AcMg2

Computed at

2023-06-16 12:47:03.349263

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: agm005606576).

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 agm005606576
data_agm005606576
_cell_length_a     5.15380
_cell_length_b     9.27954
_cell_length_c     9.27954
_cell_angle_alpha  69.45464
_cell_angle_beta   73.87722
_cell_angle_gamma  73.87721
_cell_volume       391.12512
_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 0.00000 0.00000 1.00000
  Ac2 Ac 0.70498 0.29502 0.29502 1.00000
  Ac3 Ac 0.29502 0.70498 0.70498 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.65427 0.98832 0.70313 1.00000
  Mg3 Mg 0.34573 0.01168 0.29687 1.00000
  Mg4 Mg 0.65427 0.70313 0.98832 1.00000
  Mg5 Mg 0.34573 0.29687 0.01168 1.00000
  Mg6 Mg 0.86509 0.85078 0.41905 1.00000
  Mg7 Mg 0.13491 0.14922 0.58095 1.00000
  Mg8 Mg 0.86509 0.41905 0.85078 1.00000
  Mg9 Mg 0.13491 0.58095 0.14922 1.00000
  Hg1 Hg 0.50000 0.32368 0.67632 1.00000
  Hg2 Hg 0.50000 0.67632 0.32368 1.00000
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