Navigation

HEAS Data Platform · Materials Science Database

Pr2Ga3Hg

Alexandria ALEX

Alex-ID: agm003428080 · Space group: Fmmm (#69)

Basic Information

Formula
Pr2Ga3Hg
Alex-ID
agm003428080
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
288.12
ų
Cell a
6.0787
Å
Cell b
6.0787
Å
Cell c
8.8333
Å
α angle
107.99
°
β angle
107.99
°
γ angle
95.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ga3Hg
Pr
4.00 · 33.3%
Ga
6.00 · 50.0%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-0.5655
eV/atom
Corrected total energy
-44.8195
eV
Raw total energy
-44.8195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
9.1734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

PrHg2 PrGa2

Computed at

2022-02-13 04:36:01.156302

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: agm003428080).

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 agm003428080
data_agm003428080
_cell_length_a     6.07872
_cell_length_b     6.07872
_cell_length_c     8.83330
_cell_angle_alpha  107.99167
_cell_angle_beta   107.99167
_cell_angle_gamma  95.87192
_cell_volume       288.11887
_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 0.25000 0.75000 0.50000 1.00000
  Pr2 Pr 0.74674 0.74674 0.00000 1.00000
  Pr3 Pr 0.75000 0.25000 0.50000 1.00000
  Pr4 Pr 0.25326 0.25326 1.00000 1.00000
  Ga1 Ga 0.32277 0.83839 0.16116 1.00000
  Ga2 Ga 0.16161 0.67723 0.83884 1.00000
  Ga3 Ga 0.67723 0.16161 0.83884 1.00000
  Ga4 Ga 0.83839 0.32277 0.16116 1.00000
  Ga5 Ga 0.16139 0.16139 0.32279 1.00000
  Ga6 Ga 0.83861 0.83861 0.67721 1.00000
  Hg1 Hg 0.66718 0.66718 0.33437 1.00000
  Hg2 Hg 0.33282 0.33282 0.66563 1.00000
Get direct link