K2ErP2S7
Alexandria ALEXAlex-ID: agm011535002 · Space group: P2_1/c (#14)
Basic Information
Formula
K2ErP2S7
Alex-ID
agm011535002
Elements
4
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,276.90
ų
Cell a
9.2893
Å
Cell b
6.7382
Å
Cell c
21.7922
Å
α angle
90.00
°
β angle
110.59
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2ErP2S7
K
8.00 · 16.7%
Er
4.00 · 8.3%
P
8.00 · 16.7%
S
28.00 · 58.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.4083
eV/atom
Corrected total energy
-253.5038
eV
Raw total energy
-234.9269
eV
Electronic Structure
Indirect band gap
2.2395
eV
Direct band gap
2.2395
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D7_60_spg14
Decomposition
K3Er(PS4)2 KErP2S7 Er2S3 P
Computed at
2024-12-23 11:33:47
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: agm011535002).
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 agm011535002
data_agm011535002
_cell_length_a 9.28925
_cell_length_b 6.73820
_cell_length_c 21.79220
_cell_angle_alpha 90.00000
_cell_angle_beta 110.59009
_cell_angle_gamma 90.00000
_cell_volume 1276.90208
_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 0.67112 0.48349 0.31612 1.00000
K2 K 0.32888 0.98349 0.18388 1.00000
K3 K 0.32888 0.51651 0.68388 1.00000
K4 K 0.67112 0.01651 0.81612 1.00000
K5 K 0.73945 0.99475 0.49320 1.00000
K6 K 0.26055 0.49475 0.00680 1.00000
K7 K 0.26055 0.00525 0.50680 1.00000
K8 K 0.73945 0.50525 0.99320 1.00000
Er1 Er 0.15799 0.53481 0.33984 1.00000
Er2 Er 0.84201 0.03481 0.16016 1.00000
Er3 Er 0.84201 0.46519 0.66016 1.00000
Er4 Er 0.15799 0.96519 0.83984 1.00000
P1 P 0.94671 0.99411 0.32922 1.00000
P2 P 0.05329 0.49411 0.17078 1.00000
P3 P 0.05329 0.00589 0.67078 1.00000
P4 P 0.94671 0.50589 0.82922 1.00000
P5 P 0.52105 0.50348 0.45209 1.00000
P6 P 0.47895 0.00348 0.04791 1.00000
P7 P 0.47895 0.49652 0.54791 1.00000
P8 P 0.52105 0.99652 0.95209 1.00000
S1 S 0.25154 0.50895 0.52527 1.00000
S2 S 0.74846 0.00895 0.97473 1.00000
S3 S 0.74846 0.49105 0.47473 1.00000
S4 S 0.25154 0.99105 0.02527 1.00000
S5 S 0.08745 0.93252 0.27622 1.00000
S6 S 0.91255 0.43252 0.22378 1.00000
S7 S 0.91255 0.06748 0.72378 1.00000
S8 S 0.08745 0.56748 0.77622 1.00000
S9 S 0.27358 0.51063 0.23866 1.00000
S10 S 0.72642 0.01063 0.26134 1.00000
S11 S 0.72642 0.48937 0.76134 1.00000
S12 S 0.27358 0.98937 0.73866 1.00000
S13 S 1.00000 0.24492 0.38558 1.00000
S14 S 0.00000 0.74492 0.11442 1.00000
S15 S 0.00000 0.75508 0.61442 1.00000
S16 S 1.00000 0.25508 0.88558 1.00000
S17 S 0.41698 0.75835 0.40570 1.00000
S18 S 0.58302 0.25835 0.09430 1.00000
S19 S 0.58302 0.24165 0.59430 1.00000
S20 S 0.41698 0.74165 0.90570 1.00000
S21 S 0.40017 0.27213 0.39748 1.00000
S22 S 0.59983 0.77213 0.10252 1.00000
S23 S 0.59983 0.72787 0.60252 1.00000
S24 S 0.40017 0.22787 0.89748 1.00000
S25 S 0.97234 0.75847 0.39134 1.00000
S26 S 0.02766 0.25847 0.10866 1.00000
S27 S 0.02766 0.24153 0.60866 1.00000
S28 S 0.97234 0.74153 0.89134 1.00000
