KPSe3

Alexandria ALEX

Alex-ID: agm005266385 · Space group: P3_1 (#144)

Alexandria Database API

Basic Information

Formula

KPSe3

Alex-ID

agm005266385

Elements

Sites

120

Space group

P3_1 (#144)

Crystal system

trigonal

Volume

3,728.77

Å³

Cell a

14.9687

Cell b

14.9687

Cell c

19.2161

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KPSe3

24.00 · 20.0%

72.00 · 60.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.5242

eV/atom

Corrected total energy

-470.5205

Raw total energy

-470.5205

Electronic Structure

Indirect band gap

1.4269

Direct band gap

1.4269

DOS at Fermi level

-0.0019

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC3_435_spg144

Decomposition

KPSe3

Computed at

2023-05-05 02:58:54.367903

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: agm005266385).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005266385
data_agm005266385
_cell_length_a     14.96872
_cell_length_b     14.96872
_cell_length_c     19.21610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       3728.76762
_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 0.08602 0.55627 0.54386 1.00000
  K2 K 0.97016 0.96113 0.20659 1.00000
  K3 K 0.19809 0.82192 0.69820 1.00000
  K4 K 0.69821 0.27854 0.69387 1.00000
  K5 K 0.08535 0.80826 0.36079 1.00000
  K6 K 0.47024 0.91398 0.21052 1.00000
  K7 K 0.44373 0.52976 0.87719 1.00000
  K8 K 0.19174 0.27708 0.69412 1.00000
  K9 K 0.70088 0.82396 0.70187 1.00000
  K10 K 0.03887 0.00902 0.53993 1.00000
  K11 K 0.58033 0.30179 0.36054 1.00000
  K12 K 0.72292 0.91465 0.02745 1.00000
  K13 K 0.98743 0.53556 0.87339 1.00000
  K14 K 0.58208 0.55504 0.54947 1.00000
  K15 K 0.62383 0.80191 0.36486 1.00000
  K16 K 0.46444 0.45187 0.20672 1.00000
  K17 K 0.97296 0.41792 0.21614 1.00000
  K18 K 0.44496 0.02704 0.88281 1.00000
  K19 K 0.17604 0.87692 0.03521 1.00000
  K20 K 0.12308 0.29912 0.36854 1.00000
  K21 K 0.99098 0.02984 0.87326 1.00000
  K22 K 0.17808 0.37617 0.03153 1.00000
  K23 K 0.54813 0.01257 0.54005 1.00000
  K24 K 0.72146 0.41967 0.02721 1.00000
  P1 P 0.76635 0.62824 0.34110 1.00000
  P2 P 0.87178 0.13484 0.67374 1.00000
  P3 P 0.29084 0.08505 0.23217 1.00000
  P4 P 0.79689 0.20803 0.89842 1.00000
  P5 P 0.86189 0.23365 0.00777 1.00000
  P6 P 0.86516 0.73694 0.00707 1.00000
  P7 P 0.37176 0.13811 0.67444 1.00000
  P8 P 0.37461 0.24891 0.00742 1.00000
  P9 P 0.79389 0.10064 0.23197 1.00000
  P10 P 0.91495 0.20578 0.56550 1.00000
  P11 P 0.37690 0.63288 0.67628 1.00000
  P12 P 0.40519 0.70108 0.56750 1.00000
  P13 P 0.36712 0.74402 0.00962 1.00000
  P14 P 0.87430 0.62539 0.67409 1.00000
  P15 P 0.29892 0.70411 0.90083 1.00000
  P16 P 0.79197 0.58885 0.23175 1.00000
  P17 P 0.75109 0.12570 0.34075 1.00000
  P18 P 0.30675 0.20611 0.89863 1.00000
  P19 P 0.79422 0.70916 0.89884 1.00000
  P20 P 0.26306 0.12822 0.34041 1.00000
  P21 P 0.41115 0.20311 0.56508 1.00000
  P22 P 0.89936 0.69325 0.56530 1.00000
  P23 P 0.25598 0.62310 0.34295 1.00000
  P24 P 0.29589 0.59481 0.23416 1.00000
  Se1 Se 0.71228 0.51114 0.67965 1.00000
  Se2 Se 0.42025 0.40638 0.03352 1.00000
  Se3 Se 0.82160 0.78277 0.56400 1.00000
  Se4 Se 0.43215 0.30147 0.72779 1.00000
  Se5 Se 0.75698 0.71310 0.17972 1.00000
  Se6 Se 0.93823 0.39374 0.03884 1.00000
  Se7 Se 0.22059 0.78746 0.87301 1.00000
  Se8 Se 0.41307 0.79095 0.73010 1.00000
  Se9 Se 0.67987 0.54743 0.89429 1.00000
  Se10 Se 0.69853 0.13068 0.06112 1.00000
  Se11 Se 0.95403 0.63420 0.23125 1.00000
  Se12 Se 0.30872 0.53937 0.51129 1.00000
  Se13 Se 0.32688 0.78977 0.56169 1.00000
  Se14 Se 0.86932 0.56785 0.39445 1.00000
  Se15 Se 0.93914 0.29476 0.73223 1.00000
  Se16 Se 0.23065 0.69128 0.17796 1.00000
  Se17 Se 0.20905 0.62211 0.06343 1.00000
  Se18 Se 0.30059 0.78466 0.34274 1.00000
  Se19 Se 0.95612 0.24302 0.84638 1.00000
  Se20 Se 0.70494 0.04783 0.67888 1.00000
  Se21 Se 0.84304 0.79579 0.34290 1.00000
  Se22 Se 0.68017 0.04597 0.89791 1.00000
  Se23 Se 0.79830 0.04812 0.50913 1.00000
  Se24 Se 0.17956 0.92705 0.20646 1.00000
  Se25 Se 0.20421 0.04725 0.67623 1.00000
  Se26 Se 0.86756 0.32013 0.56096 1.00000
  Se27 Se 0.41304 0.90033 0.03931 1.00000
  Se28 Se 0.95252 0.05317 0.70034 1.00000
  Se29 Se 0.56687 0.77941 0.53968 1.00000
  Se30 Se 0.95188 0.75018 0.84246 1.00000
  Se31 Se 0.98613 0.57975 0.70019 1.00000
  Se32 Se 0.46842 0.26847 0.84317 1.00000
  Se33 Se 0.74749 0.82044 0.87313 1.00000
  Se34 Se 0.22726 0.28772 0.86899 1.00000
  Se35 Se 0.45551 0.06177 0.70551 1.00000
  Se36 Se 0.79886 0.28772 0.34632 1.00000
  Se37 Se 0.60626 0.54449 0.37218 1.00000
  Se38 Se 0.28690 0.04388 0.51305 1.00000
  Se39 Se 0.80005 0.53158 0.50984 1.00000
  Se40 Se 0.34289 0.29506 0.34554 1.00000
  Se41 Se 0.71228 0.93954 0.20233 1.00000
  Se42 Se 0.10065 0.04748 0.36701 1.00000
  Se43 Se 0.07295 0.25251 0.53979 1.00000
  Se44 Se 0.48407 0.69941 0.00940 1.00000
  Se45 Se 0.46289 0.67312 0.22835 1.00000
  Se46 Se 0.35561 0.06086 0.39889 1.00000
  Se47 Se 0.91379 0.78394 0.72874 1.00000
  Se48 Se 0.21723 0.03882 0.89734 1.00000
  Se49 Se 0.75198 0.31867 0.86799 1.00000
  Se50 Se 0.37789 0.58693 0.39676 1.00000
  Se51 Se 0.21023 0.53711 0.89502 1.00000
  Se52 Se 0.21254 0.43313 0.20634 1.00000
  Se53 Se 0.21606 0.12985 0.06207 1.00000
  Se54 Se 0.95275 0.15696 0.00956 1.00000
  Se55 Se 0.94683 0.89935 0.03368 1.00000
  Se56 Se 0.48886 0.20114 0.01299 1.00000
  Se57 Se 0.06046 0.77274 0.53566 1.00000
  Se58 Se 0.09967 0.51271 0.37265 1.00000
  Se59 Se 0.46063 0.76935 0.84463 1.00000
  Se60 Se 0.59362 0.01387 0.36685 1.00000
  Se61 Se 0.73153 0.19995 0.17651 1.00000
  Se62 Se 0.45257 0.13244 0.22763 1.00000
  Se63 Se 0.21534 0.51593 0.67607 1.00000
  Se64 Se 0.24982 0.20170 0.17580 1.00000
  Se65 Se 0.36580 0.31983 0.56458 1.00000
  Se66 Se 0.68133 0.43332 0.20132 1.00000
  Se67 Se 0.56668 0.24802 0.53466 1.00000
  Se68 Se 0.95217 0.65711 0.01221 1.00000
  Se69 Se 0.96118 0.17840 0.23067 1.00000
  Se70 Se 0.87015 0.08621 0.39541 1.00000
  Se71 Se 0.48729 0.58696 0.70598 1.00000
  Se72 Se 0.70524 0.64439 0.06556 1.00000

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