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Ac2ErMgHg6

Alexandria ALEX

Alex-ID: agm004944151 · Space group: P-1 (#2)

Basic Information

Formula
Ac2ErMgHg6
Alex-ID
agm004944151
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
292.95
ų
Cell a
6.0807
Å
Cell b
10.0948
Å
Cell c
7.7134
Å
α angle
47.90
°
β angle
69.61
°
γ angle
94.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2ErMgHg6
Ac
2.00 · 20.0%
Er
1.00 · 10.0%
Mg
1.00 · 10.0%
Hg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1757
eV/atom
Formation energy
-0.2465
eV/atom
Corrected total energy
-19.0045
eV
Raw total energy
-19.0045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1479_spg2

Decomposition

AcHg2 ErMgHg2

Computed at

2023-01-14 07:21:41.360226

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: agm004944151).

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 agm004944151
data_agm004944151
_cell_length_a     6.08068
_cell_length_b     10.09480
_cell_length_c     7.71338
_cell_angle_alpha  47.90056
_cell_angle_beta   69.60855
_cell_angle_gamma  94.82056
_cell_volume       292.94525
_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 0.26668 0.76973 0.45870 1.00000
  Ac2 Ac 0.73332 0.23027 0.54130 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.22131 0.72155 0.05147 1.00000
  Hg2 Hg 0.66306 0.66496 0.17233 1.00000
  Hg3 Hg 0.20527 0.06445 0.53748 1.00000
  Hg4 Hg 0.77869 0.27845 0.94853 1.00000
  Hg5 Hg 0.33694 0.33504 0.82767 1.00000
  Hg6 Hg 0.79473 0.93555 0.46252 1.00000
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