Navigation

HEAS Data Platform · Materials Science Database

Pm(Er3Hg)2

Alexandria ALEX

Alex-ID: agm003504643 · Space group: C2/m (#12)

Basic Information

Formula
Pm(Er3Hg)2
Alex-ID
agm003504643
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.65
ų
Cell a
3.7041
Å
Cell b
6.5423
Å
Cell c
11.6032
Å
α angle
75.27
°
β angle
80.82
°
γ angle
73.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Er3Hg)2
Pm
1.00 · 11.1%
Er
6.00 · 66.7%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.1871
eV/atom
Corrected total energy
-34.5337
eV
Raw total energy
-34.5337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_669_spg12

Decomposition

PmEr2 Er2Hg

Computed at

2022-03-10 13:44:17.001675

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: agm003504643).

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 agm003504643
data_agm003504643
_cell_length_a     3.70408
_cell_length_b     6.54230
_cell_length_c     11.60319
_cell_angle_alpha  75.26893
_cell_angle_beta   80.81545
_cell_angle_gamma  73.55545
_cell_volume       259.64968
_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
  Er1 Er 0.68775 0.49964 0.12485 1.00000
  Er2 Er 0.31225 0.50036 0.87515 1.00000
  Er3 Er 0.31303 0.79150 0.58245 1.00000
  Er4 Er 0.98543 0.68942 0.33971 1.00000
  Er5 Er 0.01457 0.31058 0.66029 1.00000
  Er6 Er 0.68697 0.20850 0.41755 1.00000
  Hg1 Hg 0.35068 0.08206 0.21658 1.00000
  Hg2 Hg 0.64932 0.91794 0.78342 1.00000
Get direct link