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PmErHg6

Alexandria ALEX

Alex-ID: agm003772670 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
PmErHg6
Alex-ID
agm003772670
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
195.37
ų
Cell a
5.0408
Å
Cell b
6.6964
Å
Cell c
6.6964
Å
α angle
120.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmErHg6
Pm
1.00 · 12.5%
Er
1.00 · 12.5%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.3069
eV/atom
Corrected total energy
-13.9339
eV
Raw total energy
-13.9339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0419
eV
DOS at Fermi level
6.1467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

ErHg3 PmHg3

Computed at

2022-04-20 06:15:12.688886

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: agm003772670).

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 agm003772670
data_agm003772670
_cell_length_a     5.04080
_cell_length_b     6.69645
_cell_length_c     6.69645
_cell_angle_alpha  120.19808
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.36587
_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 0.42083 0.57917 1.00000
  Er1 Er 0.00000 0.07841 0.92159 1.00000
  Hg1 Hg 0.00000 0.08027 0.41776 1.00000
  Hg2 Hg 0.00000 0.58224 0.91973 1.00000
  Hg3 Hg 0.00000 0.59097 0.40903 1.00000
  Hg4 Hg 0.50000 0.40996 0.07684 1.00000
  Hg5 Hg 0.50000 0.92316 0.59004 1.00000
  Hg6 Hg 0.50000 0.91384 0.08616 1.00000
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