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Ca2Dy3Hg5

Alexandria ALEX

Alex-ID: agm044496304 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Dy3Hg5
Alex-ID
agm044496304
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.66
ų
Cell a
8.3156
Å
Cell b
8.3156
Å
Cell c
6.4700
Å
α angle
75.44
°
β angle
75.44
°
γ angle
37.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Dy3Hg5
Ca
2.00 · 20.0%
Dy
3.00 · 30.0%
Hg
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.4931
eV/atom
Corrected total energy
-24.5505
eV
Raw total energy
-24.5505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_230_spg12

Decomposition

CaDy3Hg4 CaDyHg2

Computed at

2024-10-26 11:14:20.331991

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: agm044496304).

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 agm044496304
data_agm044496304
_cell_length_a     8.31564
_cell_length_b     8.31564
_cell_length_c     6.46996
_cell_angle_alpha  75.44410
_cell_angle_beta   75.44410
_cell_angle_gamma  37.17470
_cell_volume       260.66158
_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 0.59885 0.59885 0.60033 1.00000
  Ca2 Ca 0.40115 0.40115 0.39967 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.19877 0.19877 0.20757 1.00000
  Dy3 Dy 0.80123 0.80123 0.79243 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.39668 0.39668 0.90475 1.00000
  Hg3 Hg 0.60332 0.60332 0.09525 1.00000
  Hg4 Hg 0.80030 0.80030 0.29403 1.00000
  Hg5 Hg 0.19970 0.19970 0.70597 1.00000
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