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Ca2Mg6AlHg

Alexandria ALEX

Alex-ID: agm004940407 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ca2Mg6AlHg
Alex-ID
agm004940407
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
550.25
ų
Cell a
8.1829
Å
Cell b
6.8402
Å
Cell c
9.8307
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg6AlHg
Ca
4.00 · 20.0%
Mg
12.00 · 60.0%
Al
2.00 · 10.0%
Hg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1705
eV/atom
Formation energy
-0.0124
eV/atom
Corrected total energy
-35.6053
eV
Raw total energy
-35.6053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_397_spg59

Decomposition

CaMgHg CaMg2 CaAl2 Mg

Computed at

2022-07-26 22:30:41.787873

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: agm004940407).

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 agm004940407
data_agm004940407
_cell_length_a     8.18294
_cell_length_b     6.84022
_cell_length_c     9.83069
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       550.25475
_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
  Ca1 Ca 0.50000 0.74453 0.25117 1.00000
  Ca2 Ca 0.00000 0.25547 0.75117 1.00000
  Ca3 Ca 0.50000 0.74453 0.74883 1.00000
  Ca4 Ca 0.00000 0.25547 0.24883 1.00000
  Mg1 Mg 0.50000 0.24757 0.24926 1.00000
  Mg2 Mg 0.50000 0.24757 0.75074 1.00000
  Mg3 Mg 0.00000 0.75243 0.25074 1.00000
  Mg4 Mg 0.00000 0.75243 0.74926 1.00000
  Mg5 Mg 0.18066 0.93741 0.50000 1.00000
  Mg6 Mg 0.81934 0.93741 0.50000 1.00000
  Mg7 Mg 0.31502 0.42920 0.50000 1.00000
  Mg8 Mg 0.68498 0.42920 0.50000 1.00000
  Mg9 Mg 0.81502 0.57080 0.00000 1.00000
  Mg10 Mg 0.18498 0.57080 0.00000 1.00000
  Mg11 Mg 0.31934 0.06259 0.00000 1.00000
  Mg12 Mg 0.68066 0.06259 0.00000 1.00000
  Al1 Al 0.00000 0.55632 0.50000 1.00000
  Al2 Al 0.50000 0.44368 0.00000 1.00000
  Hg1 Hg 0.50000 0.04819 0.50000 1.00000
  Hg2 Hg 0.00000 0.95181 0.00000 1.00000
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