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CaNd2DyHg4

Alexandria ALEX

Alex-ID: agm039620449 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaNd2DyHg4
Alex-ID
agm039620449
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
218.65
ų
Cell a
5.3456
Å
Cell b
5.3456
Å
Cell c
7.6518
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd2DyHg4
Ca
1.00 · 12.5%
Nd
2.00 · 25.0%
Dy
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4805
eV/atom
Corrected total energy
-21.4380
eV
Raw total energy
-21.4380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4028
Total magnetisation
0.2198
μB

Additional Information

Prototype ID

ABC2D4_54_spg6

Decomposition

CaNd2DyHg4

Computed at

2024-10-03 06:05:36.715485

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: agm039620449).

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 agm039620449
data_agm039620449
_cell_length_a     5.34562
_cell_length_b     5.34562
_cell_length_c     7.65177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.65439
_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 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.75447 1.00000
  Hg2 Hg 0.00000 0.50000 0.24553 1.00000
  Hg3 Hg 0.50000 0.00000 0.24553 1.00000
  Hg4 Hg 0.50000 0.00000 0.75447 1.00000
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