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KPrSiSe4

Alexandria ALEX

Alex-ID: agm019683095 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
KPrSiSe4
Alex-ID
agm019683095
Elements
4
Sites
28
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
852.49
ų
Cell a
6.8537
Å
Cell b
7.0477
Å
Cell c
17.6488
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPrSiSe4
K
4.00 · 14.3%
Pr
4.00 · 14.3%
Si
4.00 · 14.3%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.2439
eV/atom
Corrected total energy
-135.9152
eV
Raw total energy
-135.9152
eV

Electronic Structure

Indirect band gap
2.1551
eV
Direct band gap
2.1968
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_138_spg62

Decomposition

KPrSiSe4

Computed at

2024-11-09 00:59:18.743457

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: agm019683095).

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 agm019683095
data_agm019683095
_cell_length_a     6.85367
_cell_length_b     7.04775
_cell_length_c     17.64876
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       852.48718
_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 0.03525 0.50292 0.96660 1.00000
  K2 K 0.46475 0.49708 0.46660 1.00000
  K3 K 0.96475 0.00292 0.53340 1.00000
  K4 K 0.53525 0.99708 0.03340 1.00000
  Pr1 Pr 0.20781 0.52009 0.22508 1.00000
  Pr2 Pr 0.70781 0.97991 0.77492 1.00000
  Pr3 Pr 0.79219 0.02009 0.27492 1.00000
  Pr4 Pr 0.29219 0.47991 0.72508 1.00000
  Si1 Si 0.79007 0.51244 0.66079 1.00000
  Si2 Si 0.29007 0.98756 0.33921 1.00000
  Si3 Si 0.70993 0.48756 0.16079 1.00000
  Si4 Si 0.20993 0.01244 0.83921 1.00000
  Se1 Se 0.55065 0.98650 0.41798 1.00000
  Se2 Se 0.60609 0.24320 0.64344 1.00000
  Se3 Se 0.11740 0.06207 0.71587 1.00000
  Se4 Se 0.43161 0.24879 0.86414 1.00000
  Se5 Se 0.38260 0.93793 0.21587 1.00000
  Se6 Se 0.39391 0.74320 0.85656 1.00000
  Se7 Se 0.89391 0.75680 0.14344 1.00000
  Se8 Se 0.61740 0.43793 0.28413 1.00000
  Se9 Se 0.94935 0.01350 0.91798 1.00000
  Se10 Se 0.56839 0.74879 0.63586 1.00000
  Se11 Se 0.05065 0.51350 0.58202 1.00000
  Se12 Se 0.06839 0.75121 0.36414 1.00000
  Se13 Se 0.10609 0.25680 0.35656 1.00000
  Se14 Se 0.93161 0.25121 0.13586 1.00000
  Se15 Se 0.44935 0.48650 0.08202 1.00000
  Se16 Se 0.88260 0.56207 0.78413 1.00000
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