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Pm4Zn2GaHg

Alexandria ALEX

Alex-ID: agm030787247 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pm4Zn2GaHg
Alex-ID
agm030787247
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
203.38
ų
Cell a
9.0915
Å
Cell b
9.0915
Å
Cell c
9.0915
Å
α angle
33.45
°
β angle
33.45
°
γ angle
33.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Zn2GaHg
Pm
4.00 · 50.0%
Zn
2.00 · 25.0%
Ga
1.00 · 12.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-0.4012
eV/atom
Corrected total energy
-28.1585
eV
Raw total energy
-28.1585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4006
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Pm2ZnHg PmZn PmGa

Computed at

2025-04-01 23:39:26

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: agm030787247).

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 agm030787247
data_agm030787247
_cell_length_a     9.09149
_cell_length_b     9.09149
_cell_length_c     9.09149
_cell_angle_alpha  33.45407
_cell_angle_beta   33.45407
_cell_angle_gamma  33.45407
_cell_volume       203.37620
_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 0.62167 0.62167 0.62167 1.00000
  Pm2 Pm 0.12818 0.12818 0.12818 1.00000
  Pm3 Pm 0.87182 0.87182 0.87182 1.00000
  Pm4 Pm 0.37833 0.37833 0.37833 1.00000
  Zn1 Zn 0.25079 0.25079 0.25079 1.00000
  Zn2 Zn 0.74921 0.74921 0.74921 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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