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Ca6Hg5Sb

Alexandria ALEX

Alex-ID: agm006113319 · Space group: Immm (#71)

Basic Information

Formula
Ca6Hg5Sb
Alex-ID
agm006113319
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
330.78
ų
Cell a
5.3874
Å
Cell b
9.3389
Å
Cell c
9.3389
Å
α angle
120.29
°
β angle
106.76
°
γ angle
106.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Hg5Sb
Sb
1.00 · 8.3%
Ca
6.00 · 50.0%
Hg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.6114
eV/atom
Corrected total energy
-25.2759
eV
Raw total energy
-25.2759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Ca3Hg4 Ca16Sb11 CaHg

Computed at

2023-08-20 03:36:22.498905

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: agm006113319).

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 agm006113319
data_agm006113319
_cell_length_a     5.38738
_cell_length_b     9.33895
_cell_length_c     9.33895
_cell_angle_alpha  120.28589
_cell_angle_beta   106.75572
_cell_angle_gamma  106.75573
_cell_volume       330.78371
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.24966 0.08312 0.41633 1.00000
  Ca2 Ca 0.75034 0.58367 0.91688 1.00000
  Ca3 Ca 0.75095 0.25072 0.25072 1.00000
  Ca4 Ca 0.24905 0.74928 0.74928 1.00000
  Ca5 Ca 0.24966 0.41633 0.08312 1.00000
  Ca6 Ca 0.75034 0.91688 0.58367 1.00000
  Hg1 Hg 0.50000 0.17389 0.82611 1.00000
  Hg2 Hg 0.00000 0.33438 0.66562 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Hg4 Hg 1.00000 0.66562 0.33438 1.00000
  Hg5 Hg 0.50000 0.82611 0.17389 1.00000
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