K3Er(PSe4)2
Alexandria ALEXAlex-ID: agm011663275 · Space group: P2_1/c (#14)
Basic Information
Formula
K3Er(PSe4)2
Alex-ID
agm011663275
Elements
4
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,763.89
ų
Cell a
9.8655
Å
Cell b
10.1580
Å
Cell c
17.6658
Å
α angle
89.98
°
β angle
90.00
°
γ angle
85.10
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Er(PSe4)2
K
12.00 · 21.4%
Er
4.00 · 7.1%
P
8.00 · 14.3%
Se
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0003
eV/atom
Formation energy
-0.8869
eV/atom
Corrected total energy
-236.1234
eV
Raw total energy
-236.1234
eV
Electronic Structure
Indirect band gap
1.8445
eV
Direct band gap
1.8445
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D8_78_spg14
Decomposition
K2PSe3 KErSe2 K3Er3(PSe4)4 Se
Computed at
2024-12-10 10:00:19
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: agm011663275).
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 agm011663275
data_agm011663275
_cell_length_a 9.86547
_cell_length_b 10.15799
_cell_length_c 17.66583
_cell_angle_alpha 89.98466
_cell_angle_beta 89.99976
_cell_angle_gamma 85.10128
_cell_volume 1763.88609
_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 0.12702 0.86981 0.71779 1.00000
K2 K 0.87336 0.63025 0.21773 1.00000
K3 K 0.87298 0.13019 0.28221 1.00000
K4 K 0.12664 0.36975 0.78227 1.00000
K5 K 0.61029 0.85518 0.78554 1.00000
K6 K 0.39028 0.64501 0.28560 1.00000
K7 K 0.38971 0.14482 0.21446 1.00000
K8 K 0.60972 0.35499 0.71440 1.00000
K9 K 0.72862 0.99678 0.54610 1.00000
K10 K 0.27145 0.50302 0.04620 1.00000
K11 K 0.27138 0.00322 0.45390 1.00000
K12 K 0.72855 0.49698 0.95380 1.00000
Er1 Er 0.24207 0.99176 0.98685 1.00000
Er2 Er 0.75785 0.50835 0.48681 1.00000
Er3 Er 0.75793 0.00824 0.01315 1.00000
Er4 Er 0.24215 0.49165 0.51319 1.00000
P1 P 0.99661 0.73191 0.40896 1.00000
P2 P 0.00359 0.76810 0.90899 1.00000
P3 P 0.00339 0.26809 0.59104 1.00000
P4 P 0.99641 0.23190 0.09101 1.00000
P5 P 0.47433 0.71355 0.59844 1.00000
P6 P 0.52580 0.78633 0.09839 1.00000
P7 P 0.52567 0.28645 0.40156 1.00000
P8 P 0.47420 0.21367 0.90161 1.00000
Se1 Se 0.08694 0.83833 0.31493 1.00000
Se2 Se 0.91342 0.66171 0.81494 1.00000
Se3 Se 0.91306 0.16167 0.68507 1.00000
Se4 Se 0.08658 0.33829 0.18506 1.00000
Se5 Se 0.23040 0.73623 0.91350 1.00000
Se6 Se 0.76981 0.76391 0.41338 1.00000
Se7 Se 0.76960 0.26377 0.08650 1.00000
Se8 Se 0.23019 0.23609 0.58662 1.00000
Se9 Se 0.09507 0.76408 0.52040 1.00000
Se10 Se 0.90509 0.73580 0.02042 1.00000
Se11 Se 0.90493 0.23592 0.47960 1.00000
Se12 Se 0.09491 0.26420 0.97958 1.00000
Se13 Se 0.01749 0.51004 0.39598 1.00000
Se14 Se 0.98249 0.98996 0.89596 1.00000
Se15 Se 0.98251 0.48996 0.60402 1.00000
Se16 Se 0.01751 0.01004 0.10404 1.00000
Se17 Se 0.42660 0.92306 0.62622 1.00000
Se18 Se 0.57358 0.57679 0.12618 1.00000
Se19 Se 0.57340 0.07694 0.37378 1.00000
Se20 Se 0.42642 0.42321 0.87382 1.00000
Se21 Se 0.32953 0.58975 0.65709 1.00000
Se22 Se 0.67056 0.91008 0.15705 1.00000
Se23 Se 0.67047 0.41025 0.34291 1.00000
Se24 Se 0.32944 0.08992 0.84295 1.00000
Se25 Se 0.68818 0.64040 0.62961 1.00000
Se26 Se 0.31193 0.85940 0.12960 1.00000
Se27 Se 0.31182 0.35960 0.37039 1.00000
Se28 Se 0.68807 0.14060 0.87040 1.00000
Se29 Se 0.53491 0.83010 0.97334 1.00000
Se30 Se 0.46523 0.66995 0.47337 1.00000
Se31 Se 0.46509 0.16990 0.02666 1.00000
Se32 Se 0.53477 0.33005 0.52663 1.00000
