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Dy4VHg12

Alexandria ALEX

Alex-ID: agm099508329 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Dy4VHg12
Alex-ID
agm099508329
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
413.44
ų
Cell a
9.0404
Å
Cell b
9.0404
Å
Cell c
5.0587
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4VHg12
Dy
4.00 · 23.5%
V
1.00 · 5.9%
Hg
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1641
eV/atom
Formation energy
-0.1177
eV/atom
Corrected total energy
-33.8654
eV
Raw total energy
-33.8654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5796
Total magnetisation
3.1917
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

DyHg3 V

Computed at

2025-04-21 12:38:20

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: agm099508329).

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 agm099508329
data_agm099508329
_cell_length_a     9.04042
_cell_length_b     9.04042
_cell_length_c     5.05866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.44087
_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 0.75855 0.75855 0.00000 1.00000
  Dy2 Dy 0.24145 0.75855 0.00000 1.00000
  Dy3 Dy 0.75855 0.24145 0.00000 1.00000
  Dy4 Dy 0.24145 0.24145 0.00000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.70167 0.50000 1.00000
  Hg2 Hg 0.50000 0.73353 0.50000 1.00000
  Hg3 Hg 0.00000 0.29833 0.50000 1.00000
  Hg4 Hg 0.50000 0.26647 0.50000 1.00000
  Hg5 Hg 0.70167 0.00000 0.50000 1.00000
  Hg6 Hg 0.29833 0.00000 0.50000 1.00000
  Hg7 Hg 0.73353 0.50000 0.50000 1.00000
  Hg8 Hg 0.26647 0.50000 0.50000 1.00000
  Hg9 Hg 0.00000 0.00000 0.00000 1.00000
  Hg10 Hg 0.50000 0.00000 0.00000 1.00000
  Hg11 Hg 0.00000 0.50000 0.00000 1.00000
  Hg12 Hg 0.50000 0.50000 0.00000 1.00000
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