Navigation

HEAS Data Platform · Materials Science Database

PmYHg

Alexandria ALEX

Alex-ID: agm005678802 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
PmYHg
Alex-ID
agm005678802
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
261.74
ų
Cell a
3.8004
Å
Cell b
8.9176
Å
Cell c
8.9176
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmYHg
Pm
3.00 · 33.3%
Y
3.00 · 33.3%
Hg
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
-0.2733
eV/atom
Corrected total energy
-37.1833
eV
Raw total energy
-37.1833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.6659
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

ABC_10720_spg189

Decomposition

Y2Hg Pm2Hg

Computed at

2023-06-18 14:02:32.017805

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: agm005678802).

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 agm005678802
data_agm005678802
_cell_length_a     3.80042
_cell_length_b     8.91764
_cell_length_c     8.91764
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.73538
_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 0.50000 0.00000 0.60760 1.00000
  Pm2 Pm 0.50000 0.39240 0.39240 1.00000
  Pm3 Pm 0.50000 0.60760 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.27399 1.00000
  Y2 Y 0.00000 0.72601 0.72601 1.00000
  Y3 Y 0.00000 0.27399 0.00000 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.66667 0.33333 1.00000
  Hg3 Hg 0.00000 0.33333 0.66667 1.00000
Get direct link