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CaDy2(InHg)2

Alexandria ALEX

Alex-ID: agm011596969 · Space group: C2/m (#12)

Basic Information

Formula
CaDy2(InHg)2
Alex-ID
agm011596969
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.26
ų
Cell a
6.2483
Å
Cell b
6.2483
Å
Cell c
8.4800
Å
α angle
84.41
°
β angle
84.41
°
γ angle
34.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaDy2(InHg)2
Ca
1.00 · 14.3%
Dy
2.00 · 28.6%
In
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-0.3670
eV/atom
Corrected total energy
-20.0395
eV
Raw total energy
-20.0395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0413
eV
DOS at Fermi level
3.8864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_14_spg12

Decomposition

DyIn3 Dy3In5 CaDyHg2

Computed at

2024-05-28 12:50:19.787723

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: agm011596969).

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 agm011596969
data_agm011596969
_cell_length_a     6.24827
_cell_length_b     6.24827
_cell_length_c     8.48000
_cell_angle_alpha  84.41138
_cell_angle_beta   84.41138
_cell_angle_gamma  34.44014
_cell_volume       186.25726
_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 0.00000 1.00000
  Dy1 Dy 0.13403 0.13403 0.59434 1.00000
  Dy2 Dy 0.86597 0.86597 0.40566 1.00000
  In1 In 0.40124 0.40124 0.70367 1.00000
  In2 In 0.59876 0.59876 0.29633 1.00000
  Hg1 Hg 0.71047 0.71047 0.86196 1.00000
  Hg2 Hg 0.28953 0.28953 0.13804 1.00000
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