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DyGaHg

Alexandria ALEX

Alex-ID: agm013423239 · Space group: Cmcm (#63)

Basic Information

Formula
DyGaHg
Alex-ID
agm013423239
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
137.22
ų
Cell a
8.6660
Å
Cell b
8.6660
Å
Cell c
4.2566
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyGaHg
Dy
2.00 · 33.3%
Ga
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.4704
eV/atom
Corrected total energy
-18.8104
eV
Raw total energy
-18.8104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
2.2090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_431_spg11

Decomposition

DyGaHg

Computed at

2025-04-15 17:41:53

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: agm013423239).

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 agm013423239
data_agm013423239
_cell_length_a     8.66599
_cell_length_b     8.66599
_cell_length_c     4.25658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.57900
_cell_volume       137.22179
_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 0.39559 0.60441 0.25000 1.00000
  Dy2 Dy 0.60441 0.39559 0.75000 1.00000
  Ga1 Ga 0.04184 0.95816 0.25000 1.00000
  Ga2 Ga 0.95816 0.04184 0.75000 1.00000
  Hg1 Hg 0.20946 0.79054 0.25000 1.00000
  Hg2 Hg 0.79054 0.20946 0.75000 1.00000
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