KSmP2O7
Alexandria ALEXAlex-ID: agm021664033 · Space group: P2_1/c (#14)
Basic Information
Formula
KSmP2O7
Alex-ID
agm021664033
Elements
4
Sites
44
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
739.90
ų
Cell a
7.8232
Å
Cell b
11.2917
Å
Cell c
8.8326
Å
α angle
90.00
°
β angle
108.50
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KSmP2O7
K
4.00 · 9.1%
Sm
4.00 · 9.1%
P
8.00 · 18.2%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0041
eV/atom
Formation energy
-3.1134
eV/atom
Corrected total energy
-342.3995
eV
Raw total energy
-322.7354
eV
Electronic Structure
Indirect band gap
4.9743
eV
Direct band gap
5.0216
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D7_3_spg14
Decomposition
KPO3 SmPO4
Computed at
2025-01-15 22:37:32
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: agm021664033).
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 agm021664033
data_agm021664033
_cell_length_a 7.82316
_cell_length_b 11.29171
_cell_length_c 8.83255
_cell_angle_alpha 90.00000
_cell_angle_beta 108.50432
_cell_angle_gamma 90.00000
_cell_volume 739.90169
_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 0.67369 0.81906 0.58553 1.00000
K2 K 0.67369 0.68094 0.08553 1.00000
K3 K 0.32631 0.18094 0.41447 1.00000
K4 K 0.32631 0.31906 0.91447 1.00000
Sm1 Sm 0.26931 0.59258 0.25385 1.00000
Sm2 Sm 0.73069 0.40742 0.74615 1.00000
Sm3 Sm 0.26931 0.90742 0.75385 1.00000
Sm4 Sm 0.73069 0.09258 0.24615 1.00000
P1 P 0.37599 0.89449 0.19911 1.00000
P2 P 0.94113 0.14396 0.69441 1.00000
P3 P 0.62401 0.10551 0.80089 1.00000
P4 P 0.62401 0.39449 0.30089 1.00000
P5 P 0.05887 0.64396 0.80559 1.00000
P6 P 0.94113 0.35604 0.19441 1.00000
P7 P 0.05887 0.85604 0.30559 1.00000
P8 P 0.37599 0.60551 0.69911 1.00000
O1 O 0.04405 0.72362 0.26509 1.00000
O2 O 0.82998 0.08207 0.80315 1.00000
O3 O 0.83778 0.11489 0.52081 1.00000
O4 O 0.95595 0.27638 0.73491 1.00000
O5 O 0.43622 0.77186 0.27331 1.00000
O6 O 0.56378 0.22814 0.72669 1.00000
O7 O 0.48995 0.50544 0.80032 1.00000
O8 O 0.51005 0.00544 0.69968 1.00000
O9 O 0.82998 0.41793 0.30315 1.00000
O10 O 0.37445 0.90086 0.02666 1.00000
O11 O 0.16222 0.88511 0.47919 1.00000
O12 O 0.56378 0.27186 0.22669 1.00000
O13 O 0.87282 0.91447 0.24710 1.00000
O14 O 0.12718 0.41447 0.25290 1.00000
O15 O 0.62555 0.09914 0.97334 1.00000
O16 O 0.48995 0.99456 0.30032 1.00000
O17 O 0.95595 0.22362 0.23491 1.00000
O18 O 0.04405 0.77638 0.76509 1.00000
O19 O 0.16222 0.61489 0.97919 1.00000
O20 O 0.83778 0.38511 0.02081 1.00000
O21 O 0.87282 0.58553 0.74710 1.00000
O22 O 0.12718 0.08553 0.75290 1.00000
O23 O 0.43622 0.72814 0.77331 1.00000
O24 O 0.37445 0.59914 0.52666 1.00000
O25 O 0.51005 0.49456 0.19968 1.00000
O26 O 0.17002 0.58207 0.69685 1.00000
O27 O 0.17002 0.91793 0.19685 1.00000
O28 O 0.62555 0.40086 0.47334 1.00000
