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Pm6Zn5Hg

Alexandria ALEX

Alex-ID: agm064562004 · Space group: Immm (#71)

Basic Information

Formula
Pm6Zn5Hg
Alex-ID
agm064562004
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
300.49
ų
Cell a
9.0448
Å
Cell b
9.0448
Å
Cell c
9.0448
Å
α angle
146.55
°
β angle
131.98
°
γ angle
59.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Zn5Hg
Pm
6.00 · 50.0%
Zn
5.00 · 41.7%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.3326
eV/atom
Corrected total energy
-39.2468
eV
Raw total energy
-39.2468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
13.0509
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Pm2ZnHg PmZn

Computed at

2024-12-09 22:27:11

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: agm064562004).

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 agm064562004
data_agm064562004
_cell_length_a     9.04479
_cell_length_b     9.04479
_cell_length_c     9.04479
_cell_angle_alpha  146.54971
_cell_angle_beta   131.97630
_cell_angle_gamma  59.78889
_cell_volume       300.48537
_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 0.57582 0.33016 0.24567 1.00000
  Pm2 Pm 0.08449 0.33016 0.75433 1.00000
  Pm3 Pm 0.74104 0.00000 0.74104 1.00000
  Pm4 Pm 0.25896 0.00000 0.25896 1.00000
  Pm5 Pm 0.91551 0.66984 0.24567 1.00000
  Pm6 Pm 0.42418 0.66984 0.75433 1.00000
  Zn1 Zn 0.16780 0.16780 0.00000 1.00000
  Zn2 Zn 0.33205 0.83205 0.50000 1.00000
  Zn3 Zn 0.50000 0.50000 0.00000 1.00000
  Zn4 Zn 0.66795 0.16795 0.50000 1.00000
  Zn5 Zn 0.83220 0.83220 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
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