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Pr3HgSe2

Alexandria ALEX

Alex-ID: agm005647142 · Space group: Cmcm (#63)

Basic Information

Formula
Pr3HgSe2
Alex-ID
agm005647142
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
356.47
ų
Cell a
5.0867
Å
Cell b
7.2087
Å
Cell c
10.3894
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3HgSe2
Pr
6.00 · 50.0%
Hg
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2750
eV/atom
Formation energy
-1.1079
eV/atom
Corrected total energy
-56.6833
eV
Raw total energy
-56.6833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
11.9056
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Pr5HgSe4 PrHg

Computed at

2023-08-24 20:49:13.888877

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: agm005647142).

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 agm005647142
data_agm005647142
_cell_length_a     5.08673
_cell_length_b     7.20872
_cell_length_c     10.38945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.65976
_cell_volume       356.46978
_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 0.63233 0.26466 0.05185 1.00000
  Pr2 Pr 0.11799 0.23598 0.75000 1.00000
  Pr3 Pr 0.63233 0.26466 0.44815 1.00000
  Pr4 Pr 0.88201 0.76402 0.25000 1.00000
  Pr5 Pr 0.36767 0.73534 0.94815 1.00000
  Pr6 Pr 0.36767 0.73534 0.55185 1.00000
  Hg1 Hg 0.22326 0.44652 0.25000 1.00000
  Hg2 Hg 0.77674 0.55348 0.75000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  Se3 Se 0.47476 0.94951 0.25000 1.00000
  Se4 Se 0.52524 0.05049 0.75000 1.00000
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