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Ca6InHg5

Alexandria ALEX

Alex-ID: agm006115424 · Space group: Immm (#71)

Basic Information

Formula
Ca6InHg5
Alex-ID
agm006115424
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
329.86
ų
Cell a
5.3511
Å
Cell b
7.6659
Å
Cell c
9.3015
Å
α angle
114.34
°
β angle
106.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6InHg5
Ca
6.00 · 50.0%
Hg
5.00 · 41.7%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.5112
eV/atom
Corrected total energy
-22.7210
eV
Raw total energy
-22.7210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.3880
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Ca3InHg2 CaHg

Computed at

2023-08-20 03:57:45.164932

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: agm006115424).

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 agm006115424
data_agm006115424
_cell_length_a     5.35112
_cell_length_b     7.66586
_cell_length_c     9.30150
_cell_angle_alpha  114.33625
_cell_angle_beta   106.72589
_cell_angle_gamma  89.99896
_cell_volume       329.85540
_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 0.83143 0.57915 0.66297 1.00000
  Ca2 Ca 0.83146 0.08390 0.66297 1.00000
  Ca3 Ca 0.49994 0.74507 0.99998 1.00000
  Ca4 Ca 0.50006 0.25493 0.00002 1.00000
  Ca5 Ca 0.16854 0.91610 0.33703 1.00000
  Ca6 Ca 0.16857 0.42085 0.33703 1.00000
  Hg1 Hg 0.66287 0.16214 0.32432 1.00000
  Hg2 Hg 0.33399 0.33455 0.66913 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.66601 0.66545 0.33087 1.00000
  Hg5 Hg 0.33713 0.83786 0.67568 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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