Navigation

HEAS Data Platform · Materials Science Database

Dy2MgScHg4

Alexandria ALEX

Alex-ID: agm045898733 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Dy2MgScHg4
Alex-ID
agm045898733
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
187.80
ų
Cell a
5.0695
Å
Cell b
5.0695
Å
Cell c
7.3076
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2MgScHg4
Dy
2.00 · 25.0%
Mg
1.00 · 12.5%
Sc
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.4289
eV/atom
Corrected total energy
-22.0083
eV
Raw total energy
-22.0083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9381
Total magnetisation
0.1736
μB

Additional Information

Prototype ID

ABC2D4_54_spg6

Decomposition

Dy2MgScHg4

Computed at

2025-01-05 18:16:30

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: agm045898733).

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 agm045898733
data_agm045898733
_cell_length_a     5.06948
_cell_length_b     5.06948
_cell_length_c     7.30762
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.80283
_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
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.00000 0.75102 1.00000
  Hg2 Hg 0.50000 0.00000 0.24898 1.00000
  Hg3 Hg 0.00000 0.50000 0.24898 1.00000
  Hg4 Hg 0.00000 0.50000 0.75102 1.00000
Get direct link