K7Pr2(As2Se7)3

Alexandria ALEX

Alex-ID: agm009691897 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K7Pr2(As2Se7)3

Alex-ID

agm009691897

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

2,406.73

Å³

Cell a

12.4595

Cell b

12.3699

Cell c

16.5512

α angle

91.57

β angle

105.01

γ angle

101.43

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K7Pr2(As2Se7)3

14.00 · 19.4%

4.00 · 5.6%

12.00 · 16.7%

42.00 · 58.3%

Energy & Stability

Energy above hull

0.0471

eV/atom

Formation energy

-0.6991

eV/atom

Corrected total energy

-287.3020

Raw total energy

-287.3020

Electronic Structure

Indirect band gap

0.9200

Direct band gap

0.9643

DOS at Fermi level

-0.3860

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B6C7D21_0_spg2

Decomposition

PrSe2 KPrSe4 KAsSe2 Se

Computed at

2024-07-19 14:52:18.759785

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: agm009691897).

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 agm009691897
data_agm009691897
_cell_length_a     12.45951
_cell_length_b     12.36987
_cell_length_c     16.55118
_cell_angle_alpha  91.57087
_cell_angle_beta   105.00524
_cell_angle_gamma  101.42653
_cell_volume       2406.73376
_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 0.51935 0.95787 0.84202 1.00000
  K2 K 0.40335 0.25574 0.41362 1.00000
  K3 K 0.03931 0.92053 0.12405 1.00000
  K4 K 0.61066 0.68594 0.99465 1.00000
  K5 K 0.91487 0.01088 0.36912 1.00000
  K6 K 0.29077 0.52442 0.22540 1.00000
  K7 K 0.59665 0.74426 0.58638 1.00000
  K8 K 0.70923 0.47558 0.77460 1.00000
  K9 K 0.78877 0.65601 0.29606 1.00000
  K10 K 0.38934 0.31406 0.00535 1.00000
  K11 K 0.96069 0.07947 0.87595 1.00000
  K12 K 0.08513 0.98912 0.63088 1.00000
  K13 K 0.48065 0.04213 0.15798 1.00000
  K14 K 0.21123 0.34399 0.70394 1.00000
  Pr1 Pr 0.18086 0.63857 0.50674 1.00000
  Pr2 Pr 0.16551 0.66364 0.85550 1.00000
  Pr3 Pr 0.83449 0.33636 0.14450 1.00000
  Pr4 Pr 0.81914 0.36143 0.49326 1.00000
  As1 As 0.59495 0.36364 0.25895 1.00000
  As2 As 0.25663 0.97780 0.92312 1.00000
  As3 As 0.50006 0.87247 0.35237 1.00000
  As4 As 0.95050 0.56748 0.02659 1.00000
  As5 As 0.40505 0.63636 0.74105 1.00000
  As6 As 0.07484 0.33365 0.39170 1.00000
  As7 As 0.75621 0.10189 0.65626 1.00000
  As8 As 0.92516 0.66635 0.60830 1.00000
  As9 As 0.04950 0.43252 0.97341 1.00000
  As10 As 0.49994 0.12753 0.64763 1.00000
  As11 As 0.24379 0.89811 0.34374 1.00000
  As12 As 0.74337 0.02220 0.07688 1.00000
  Se1 Se 0.96659 0.47583 0.38650 1.00000
  Se2 Se 0.74156 0.54433 0.58055 1.00000
  Se3 Se 0.40873 0.70840 0.40162 1.00000
  Se4 Se 0.34622 0.89090 0.49766 1.00000
  Se5 Se 0.92726 0.70139 0.75625 1.00000
  Se6 Se 0.99606 0.22024 0.53152 1.00000
  Se7 Se 0.59635 0.72287 0.78737 1.00000
  Se8 Se 0.45205 0.24013 0.75255 1.00000
  Se9 Se 0.25844 0.45567 0.41945 1.00000
  Se10 Se 0.30779 0.06272 0.55175 1.00000
  Se11 Se 0.31681 0.11427 0.80935 1.00000
  Se12 Se 0.36234 0.52929 0.60949 1.00000
  Se13 Se 0.35220 0.54035 0.85399 1.00000
  Se14 Se 0.65378 0.10910 0.50234 1.00000
  Se15 Se 0.07829 0.87374 0.80809 1.00000
  Se16 Se 0.40365 0.27713 0.21263 1.00000
  Se17 Se 0.64205 0.15904 0.02474 1.00000
  Se18 Se 0.07274 0.29861 0.24375 1.00000
  Se19 Se 0.99565 0.27215 0.03715 1.00000
  Se20 Se 0.07601 0.75144 0.34814 1.00000
  Se21 Se 0.77784 0.92418 0.96827 1.00000
  Se22 Se 0.75935 0.47114 0.98610 1.00000
  Se23 Se 0.54795 0.75987 0.24745 1.00000
  Se24 Se 0.92171 0.12626 0.19191 1.00000
  Se25 Se 0.82505 0.94271 0.67196 1.00000
  Se26 Se 0.64780 0.45965 0.14601 1.00000
  Se27 Se 0.35795 0.84096 0.97526 1.00000
  Se28 Se 0.24065 0.52886 0.01390 1.00000
  Se29 Se 0.59127 0.29160 0.59838 1.00000
  Se30 Se 0.71996 0.23797 0.28528 1.00000
  Se31 Se 0.17495 0.05729 0.32804 1.00000
  Se32 Se 0.03341 0.52417 0.61350 1.00000
  Se33 Se 0.28004 0.76203 0.71472 1.00000
  Se34 Se 0.00252 0.57090 0.17265 1.00000
  Se35 Se 0.00435 0.72785 0.96285 1.00000
  Se36 Se 0.69221 0.93728 0.44825 1.00000
  Se37 Se 0.22216 0.07582 0.03173 1.00000
  Se38 Se 0.68319 0.88573 0.19065 1.00000
  Se39 Se 0.99748 0.42910 0.82735 1.00000
  Se40 Se 0.63766 0.47071 0.39051 1.00000
  Se41 Se 0.00394 0.77976 0.46848 1.00000
  Se42 Se 0.92399 0.24856 0.65186 1.00000

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