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Ca5DyHg6

Alexandria ALEX

Alex-ID: agm063136207 · Space group: Immm (#71)

Basic Information

Formula
Ca5DyHg6
Alex-ID
agm063136207
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
322.48
ų
Cell a
9.2428
Å
Cell b
9.2428
Å
Cell c
9.2428
Å
α angle
146.49
°
β angle
131.70
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5DyHg6
Ca
5.00 · 41.7%
Dy
1.00 · 8.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.5197
eV/atom
Corrected total energy
-23.0166
eV
Raw total energy
-23.0166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Ca4DyHg5 CaHg

Computed at

2024-11-01 15:00:25.488757

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: agm063136207).

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 agm063136207
data_agm063136207
_cell_length_a     9.24281
_cell_length_b     9.24281
_cell_length_c     9.24281
_cell_angle_alpha  146.49026
_cell_angle_beta   131.70411
_cell_angle_gamma  60.06112
_cell_volume       322.48068
_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 0.67036 0.17036 0.50000 1.00000
  Ca2 Ca 0.83526 0.83526 0.00000 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Ca4 Ca 0.16474 0.16474 0.00000 1.00000
  Ca5 Ca 0.32964 0.82964 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.09263 0.33687 0.75576 1.00000
  Hg2 Hg 0.58111 0.33687 0.24424 1.00000
  Hg3 Hg 0.26328 0.00000 0.26328 1.00000
  Hg4 Hg 0.73672 0.00000 0.73672 1.00000
  Hg5 Hg 0.41889 0.66313 0.75576 1.00000
  Hg6 Hg 0.90737 0.66313 0.24424 1.00000
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