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Pm4ZnHg3

Alexandria ALEX

Alex-ID: agm017164566 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm4ZnHg3
Alex-ID
agm017164566
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
215.91
ų
Cell a
8.4645
Å
Cell b
8.4645
Å
Cell c
8.4645
Å
α angle
143.24
°
β angle
143.24
°
γ angle
52.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4ZnHg3
Pm
4.00 · 50.0%
Zn
1.00 · 12.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.4043
eV/atom
Corrected total energy
-24.5978
eV
Raw total energy
-24.5978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
9.4693
Total magnetisation
1.5229
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Pm2ZnHg PmHg

Computed at

2025-02-26 06:29:35

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: agm017164566).

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 agm017164566
data_agm017164566
_cell_length_a     8.46452
_cell_length_b     8.46452
_cell_length_c     8.46452
_cell_angle_alpha  143.23771
_cell_angle_beta   143.23771
_cell_angle_gamma  52.96872
_cell_volume       215.90696
_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 0.37814 0.87814 0.50000 1.00000
  Pm2 Pm 0.62186 0.12186 0.50000 1.00000
  Pm3 Pm 0.12186 0.62186 0.50000 1.00000
  Pm4 Pm 0.87814 0.37814 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.24904 0.24904 0.00000 1.00000
  Hg3 Hg 0.75096 0.75096 0.00000 1.00000
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