Navigation

HEAS Data Platform · Materials Science Database

Ca2DyHg4

Alexandria ALEX

Alex-ID: agm005998906 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2DyHg4
Alex-ID
agm005998906
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
203.92
ų
Cell a
6.4248
Å
Cell b
6.4248
Å
Cell c
6.4248
Å
α angle
107.24
°
β angle
110.60
°
γ angle
110.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2DyHg4
Ca
2.00 · 28.6%
Hg
4.00 · 57.1%
Dy
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-0.3522
eV/atom
Corrected total energy
-12.5168
eV
Raw total energy
-12.5168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_28_spg97

Decomposition

Dy3Hg5 Ca3Hg4 CaDyHg2

Computed at

2023-09-03 01:15:30

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: agm005998906).

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 agm005998906
data_agm005998906
_cell_length_a     6.42477
_cell_length_b     6.42477
_cell_length_c     6.42477
_cell_angle_alpha  107.23972
_cell_angle_beta   110.59836
_cell_angle_gamma  110.59836
_cell_volume       203.91930
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
Get direct link