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Ca7Hg

Alexandria ALEX

Alex-ID: agm012900765 · Space group: Cmmm (#65)

Basic Information

Formula
Ca7Hg
Alex-ID
agm012900765
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
303.11
ų
Cell a
6.3974
Å
Cell b
6.3974
Å
Cell c
7.7357
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca7Hg
Ca
7.00 · 87.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1040
eV/atom
Formation energy
-0.0424
eV/atom
Corrected total energy
-14.7147
eV
Raw total energy
-14.7147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
9.0154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_137_spg2

Decomposition

Ca3Hg Ca

Computed at

2024-06-24 11:42:50.512449

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: agm012900765).

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 agm012900765
data_agm012900765
_cell_length_a     6.39744
_cell_length_b     6.39744
_cell_length_c     7.73574
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.78915
_cell_volume       303.10655
_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 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.00000 0.50000 0.76131 1.00000
  Ca4 Ca 0.50000 0.00000 0.23869 1.00000
  Ca5 Ca 0.00000 0.50000 0.23869 1.00000
  Ca6 Ca 0.50000 0.00000 0.76131 1.00000
  Ca7 Ca 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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