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PrGaHg

Alexandria ALEX

Alex-ID: agm005604458 · Space group: I4/mmm (#139)

Basic Information

Formula
PrGaHg
Alex-ID
agm005604458
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
319.98
ų
Cell a
4.8408
Å
Cell b
8.4828
Å
Cell c
8.4828
Å
α angle
85.33
°
β angle
73.42
°
γ angle
73.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrGaHg
Pr
4.00 · 33.3%
Ga
4.00 · 33.3%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2893
eV/atom
Formation energy
-0.2612
eV/atom
Corrected total energy
-35.8307
eV
Raw total energy
-35.8307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
5.6004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_753_spg139

Decomposition

PrHg2 PrGa2

Computed at

2023-06-17 09:51:19.020942

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: agm005604458).

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 agm005604458
data_agm005604458
_cell_length_a     4.84081
_cell_length_b     8.48284
_cell_length_c     8.48284
_cell_angle_alpha  85.33020
_cell_angle_beta   73.42143
_cell_angle_gamma  73.42143
_cell_volume       319.97852
_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
  Pr1 Pr 0.27986 0.22014 0.22014 1.00000
  Pr2 Pr 0.72014 0.77986 0.77986 1.00000
  Pr3 Pr 0.50000 0.22014 0.77986 1.00000
  Pr4 Pr 0.50000 0.77986 0.22014 1.00000
  Ga1 Ga 0.20551 0.58897 0.00000 1.00000
  Ga2 Ga 0.79449 0.41103 1.00000 1.00000
  Ga3 Ga 0.79449 1.00000 0.41103 1.00000
  Ga4 Ga 0.20551 0.00000 0.58897 1.00000
  Hg1 Hg 0.62594 0.37406 0.37406 1.00000
  Hg2 Hg 0.37406 0.62594 0.62594 1.00000
  Hg3 Hg 0.00000 0.37406 0.62594 1.00000
  Hg4 Hg 1.00000 0.62594 0.37406 1.00000
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