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AcDy5Hg6

Alexandria ALEX

Alex-ID: agm006118370 · Space group: Cmmm (#65)

Basic Information

Formula
AcDy5Hg6
Alex-ID
agm006118370
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
324.49
ų
Cell a
5.2972
Å
Cell b
7.5889
Å
Cell c
8.4990
Å
α angle
90.00
°
β angle
108.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcDy5Hg6
Ac
1.00 · 8.3%
Hg
6.00 · 50.0%
Dy
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.4255
eV/atom
Corrected total energy
-34.3993
eV
Raw total energy
-34.3993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
12.4085
Total magnetisation
0.4526
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

DyHg AcHg

Computed at

2023-08-26 04:23:06.841877

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: agm006118370).

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 agm006118370
data_agm006118370
_cell_length_a     5.29720
_cell_length_b     7.58888
_cell_length_c     8.49897
_cell_angle_alpha  89.99991
_cell_angle_beta   108.24033
_cell_angle_gamma  90.00011
_cell_volume       324.48960
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.82661 0.73665 0.65066 1.00000
  Hg2 Hg 0.82661 0.26335 0.65066 1.00000
  Hg3 Hg 0.50000 0.26666 0.00000 1.00000
  Hg4 Hg 0.50000 0.73334 1.00000 1.00000
  Hg5 Hg 0.17339 0.73665 0.34934 1.00000
  Hg6 Hg 0.17339 0.26335 0.34934 1.00000
  Dy1 Dy 0.66156 0.50000 0.32523 1.00000
  Dy2 Dy 0.32912 1.00000 0.65723 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.67088 0.00000 0.34277 1.00000
  Dy5 Dy 0.33844 0.50000 0.67477 1.00000
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