Navigation

HEAS Data Platform · Materials Science Database

KPrHgSe3

Alexandria ALEX

Alex-ID: agm005025720 · Space group: P2_1/m (#11)

Basic Information

Formula
KPrHgSe3
Alex-ID
agm005025720
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
391.37
ų
Cell a
4.3770
Å
Cell b
8.9991
Å
Cell c
10.3031
Å
α angle
105.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPrHgSe3
K
2.00 · 16.7%
Pr
2.00 · 16.7%
Hg
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-1.1743
eV/atom
Corrected total energy
-47.5288
eV
Raw total energy
-47.5288
eV

Electronic Structure

Indirect band gap
1.3137
eV
Direct band gap
1.3137
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

KPrSe2 HgSe

Computed at

2022-07-05 21:53:26.264762

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: agm005025720).

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 agm005025720
data_agm005025720
_cell_length_a     4.37701
_cell_length_b     8.99907
_cell_length_c     10.30306
_cell_angle_alpha  105.33812
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.37229
_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
  K1 K 0.25000 0.21168 0.23693 1.00000
  K2 K 0.75000 0.78832 0.76307 1.00000
  Pr1 Pr 0.25000 0.67512 0.14021 1.00000
  Pr2 Pr 0.75000 0.32488 0.85979 1.00000
  Hg1 Hg 0.25000 0.09408 0.61245 1.00000
  Hg2 Hg 0.75000 0.90592 0.38755 1.00000
  Se1 Se 0.75000 0.90696 0.13137 1.00000
  Se2 Se 0.25000 0.09304 0.86863 1.00000
  Se3 Se 0.25000 0.76869 0.46402 1.00000
  Se4 Se 0.75000 0.23131 0.53598 1.00000
  Se5 Se 0.75000 0.45478 0.15321 1.00000
  Se6 Se 0.25000 0.54522 0.84679 1.00000
Get direct link