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Pm2GaHg4

Alexandria ALEX

Alex-ID: agm006012249 · Space group: R-3m (#166)

Basic Information

Formula
Pm2GaHg4
Alex-ID
agm006012249
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
176.78
ų
Cell a
5.2605
Å
Cell b
5.2605
Å
Cell c
7.9773
Å
α angle
70.75
°
β angle
70.75
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2GaHg4
Hg
4.00 · 57.1%
Ga
1.00 · 14.3%
Pm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
-0.3125
eV/atom
Corrected total energy
-16.1618
eV
Raw total energy
-16.1618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

PmHg2 PmHg3 PmGa2

Computed at

2023-09-24 19:18:06

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: agm006012249).

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 agm006012249
data_agm006012249
_cell_length_a     5.26051
_cell_length_b     5.26051
_cell_length_c     7.97733
_cell_angle_alpha  70.74848
_cell_angle_beta   70.74848
_cell_angle_gamma  60.00001
_cell_volume       176.78255
_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
  Hg1 Hg 0.86711 0.86711 0.39865 1.00000
  Hg2 Hg 0.13289 0.13289 0.60135 1.00000
  Hg3 Hg 0.57211 0.57211 0.28366 1.00000
  Hg4 Hg 0.42789 0.42789 0.71634 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.72139 0.72139 0.83584 1.00000
  Pm2 Pm 0.27861 0.27861 0.16416 1.00000
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