Navigation

HEAS Data Platform · Materials Science Database

PmDy2(HoHg)2

Alexandria ALEX

Alex-ID: agm025773771 · Space group: C2/m (#12)

Basic Information

Formula
PmDy2(HoHg)2
Alex-ID
agm025773771
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.73
ų
Cell a
6.6648
Å
Cell b
6.6648
Å
Cell c
8.5704
Å
α angle
80.78
°
β angle
99.22
°
γ angle
147.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy2(HoHg)2
Pm
1.00 · 14.3%
Dy
2.00 · 28.6%
Ho
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.2488
eV/atom
Corrected total energy
-25.5789
eV
Raw total energy
-25.5789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4499
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_46_spg12

Decomposition

DyHoHg Pm

Computed at

2025-05-26 01:17:16

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: agm025773771).

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 agm025773771
data_agm025773771
_cell_length_a     6.66478
_cell_length_b     6.66478
_cell_length_c     8.57044
_cell_angle_alpha  80.78120
_cell_angle_beta   99.21880
_cell_angle_gamma  147.49059
_cell_volume       201.72973
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.86886 0.13114 0.56220 1.00000
  Dy2 Dy 0.13114 0.86886 0.43780 1.00000
  Ho1 Ho 0.25560 0.74440 0.83485 1.00000
  Ho2 Ho 0.74440 0.25560 0.16515 1.00000
  Hg1 Hg 0.43964 0.56036 0.27917 1.00000
  Hg2 Hg 0.56036 0.43964 0.72083 1.00000
Get direct link