KScP2(HO4)2
Alexandria ALEXAlex-ID: agm006312866 · Space group: P2_1/c (#14)
Basic Information
Formula
KScP2(HO4)2
Alex-ID
agm006312866
Elements
5
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
711.78
ų
Cell a
5.3623
Å
Cell b
8.9556
Å
Cell c
14.9142
Å
α angle
90.00
°
β angle
96.38
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KScP2(HO4)2
K
4.00 · 7.1%
Sc
4.00 · 7.1%
P
8.00 · 14.3%
H
8.00 · 14.3%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0162
eV/atom
Formation energy
-2.7181
eV/atom
Corrected total energy
-409.8083
eV
Raw total energy
-387.3350
eV
Electronic Structure
Indirect band gap
4.9128
eV
Direct band gap
4.9128
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D2E8_21_spg14
Decomposition
KScP2O7 H2O
Computed at
2025-01-14 23:13:50
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: agm006312866).
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 agm006312866
data_agm006312866
_cell_length_a 5.36227
_cell_length_b 8.95563
_cell_length_c 14.91416
_cell_angle_alpha 90.00000
_cell_angle_beta 96.38334
_cell_angle_gamma 90.00000
_cell_volume 711.77509
_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 0.21722 0.48623 0.37925 1.00000
K2 K 0.78278 0.98623 0.12075 1.00000
K3 K 0.78278 0.51377 0.62075 1.00000
K4 K 0.21722 0.01377 0.87925 1.00000
Sc1 Sc 0.23616 0.03514 0.35156 1.00000
Sc2 Sc 0.76384 0.53514 0.14844 1.00000
Sc3 Sc 0.76384 0.96486 0.64844 1.00000
Sc4 Sc 0.23616 0.46486 0.85156 1.00000
P1 P 0.77309 0.83769 0.44044 1.00000
P2 P 0.22691 0.33769 0.05956 1.00000
P3 P 0.22691 0.16231 0.55956 1.00000
P4 P 0.77309 0.66231 0.94044 1.00000
P5 P 0.28673 0.75737 0.19071 1.00000
P6 P 0.71327 0.25737 0.30929 1.00000
P7 P 0.71327 0.24263 0.80929 1.00000
P8 P 0.28673 0.74263 0.69071 1.00000
H1 H 0.34044 0.18886 0.17351 1.00000
H2 H 0.65956 0.68886 0.32649 1.00000
H3 H 0.65956 0.81114 0.82649 1.00000
H4 H 0.34044 0.31114 0.67351 1.00000
H5 H 0.23701 0.71723 0.04345 1.00000
H6 H 0.76299 0.21723 0.45655 1.00000
H7 H 0.76299 0.28277 0.95655 1.00000
H8 H 0.23701 0.78277 0.54345 1.00000
O1 O 0.58330 0.95413 0.40125 1.00000
O2 O 0.41670 0.45413 0.09875 1.00000
O3 O 0.41670 0.04587 0.59875 1.00000
O4 O 0.58330 0.54587 0.90125 1.00000
O5 O 0.76037 0.81059 0.54132 1.00000
O6 O 0.23963 0.31059 0.95868 1.00000
O7 O 0.23963 0.18941 0.45868 1.00000
O8 O 0.76037 0.68941 0.04132 1.00000
O9 O 0.04407 0.87509 0.42173 1.00000
O10 O 0.95593 0.37509 0.07827 1.00000
O11 O 0.95593 0.12491 0.57827 1.00000
O12 O 0.04407 0.62491 0.92173 1.00000
O13 O 0.30013 0.17867 0.10584 1.00000
O14 O 0.69987 0.67867 0.39416 1.00000
O15 O 0.69987 0.82133 0.89416 1.00000
O16 O 0.30013 0.32133 0.60584 1.00000
O17 O 0.23141 0.90547 0.23528 1.00000
O18 O 0.76859 0.40547 0.26472 1.00000
O19 O 0.76859 0.09453 0.76472 1.00000
O20 O 0.23141 0.59453 0.73528 1.00000
O21 O 0.09770 0.63589 0.20877 1.00000
O22 O 0.90230 0.13589 0.29123 1.00000
O23 O 0.90230 0.36411 0.79123 1.00000
O24 O 0.09770 0.86411 0.70877 1.00000
O25 O 0.56079 0.70616 0.21705 1.00000
O26 O 0.43921 0.20616 0.28295 1.00000
O27 O 0.43921 0.29384 0.78295 1.00000
O28 O 0.56079 0.79384 0.71705 1.00000
O29 O 0.25878 0.80286 0.08515 1.00000
O30 O 0.74122 0.30286 0.41485 1.00000
O31 O 0.74122 0.19714 0.91485 1.00000
O32 O 0.25878 0.69714 0.58515 1.00000
