K3In(PO4)2
Alexandria ALEXAlex-ID: agm003276409 · Space group: C2/c (#15)
Basic Information
Formula
K3In(PO4)2
Alex-ID
agm003276409
Elements
4
Sites
56
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
900.56
ų
Cell a
9.7992
Å
Cell b
9.7992
Å
Cell c
9.8905
Å
α angle
91.09
°
β angle
91.09
°
γ angle
71.53
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3In(PO4)2
K
12.00 · 21.4%
In
4.00 · 7.1%
P
8.00 · 14.3%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.5762
eV/atom
Corrected total energy
-370.5113
eV
Raw total energy
-348.0380
eV
Electronic Structure
Indirect band gap
3.4783
eV
Direct band gap
3.5525
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D8_66_spg15
Decomposition
K3In(PO4)2
Computed at
2022-05-31 09:36:50.836930
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: agm003276409).
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 agm003276409
data_agm003276409
_cell_length_a 9.79922
_cell_length_b 9.79922
_cell_length_c 9.89055
_cell_angle_alpha 91.08596
_cell_angle_beta 91.08596
_cell_angle_gamma 71.52789
_cell_volume 900.55856
_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 0.63364 0.36636 0.75000 1.00000
K2 K 0.36636 0.63364 0.25000 1.00000
K3 K 0.37079 0.11235 0.69117 1.00000
K4 K 0.88765 0.62921 0.80883 1.00000
K5 K 0.62921 0.88765 0.30883 1.00000
K6 K 0.11235 0.37079 0.19117 1.00000
K7 K 0.10328 0.89672 0.75000 1.00000
K8 K 0.89672 0.10328 0.25000 1.00000
K9 K 0.30860 0.51194 0.89888 1.00000
K10 K 0.48806 0.69140 0.60112 1.00000
K11 K 0.69140 0.48806 0.10112 1.00000
K12 K 0.51194 0.30860 0.39888 1.00000
In1 In 0.73265 0.01305 0.92045 1.00000
In2 In 0.98695 0.26735 0.57955 1.00000
In3 In 0.26735 0.98695 0.07955 1.00000
In4 In 0.01305 0.73265 0.42045 1.00000
P1 P 0.20385 0.49413 0.56522 1.00000
P2 P 0.50587 0.79615 0.93478 1.00000
P3 P 0.79615 0.50587 0.43478 1.00000
P4 P 0.49413 0.20385 0.06522 1.00000
P5 P 0.23334 0.95885 0.42362 1.00000
P6 P 0.04115 0.76666 0.07638 1.00000
P7 P 0.76666 0.04115 0.57638 1.00000
P8 P 0.95885 0.23334 0.92362 1.00000
O1 O 0.09331 0.63661 0.62424 1.00000
O2 O 0.36339 0.90669 0.87576 1.00000
O3 O 0.90669 0.36339 0.37576 1.00000
O4 O 0.63661 0.09331 0.12424 1.00000
O5 O 0.19028 0.02928 0.28268 1.00000
O6 O 0.97072 0.80972 0.21732 1.00000
O7 O 0.80972 0.97072 0.71732 1.00000
O8 O 0.02928 0.19028 0.78268 1.00000
O9 O 0.35826 0.47219 0.61883 1.00000
O10 O 0.52781 0.64174 0.88117 1.00000
O11 O 0.64174 0.52781 0.38117 1.00000
O12 O 0.47219 0.35826 0.11883 1.00000
O13 O 0.15960 0.36102 0.60521 1.00000
O14 O 0.63898 0.84040 0.89479 1.00000
O15 O 0.84040 0.63898 0.39479 1.00000
O16 O 0.36102 0.15960 0.10521 1.00000
O17 O 0.39435 0.92061 0.45425 1.00000
O18 O 0.07939 0.60565 0.04575 1.00000
O19 O 0.60565 0.07939 0.54575 1.00000
O20 O 0.92061 0.39435 0.95425 1.00000
O21 O 0.19309 0.51584 0.40702 1.00000
O22 O 0.48416 0.80691 0.09298 1.00000
O23 O 0.80691 0.48416 0.59298 1.00000
O24 O 0.51584 0.19309 0.90702 1.00000
O25 O 0.19507 0.81549 0.43342 1.00000
O26 O 0.18451 0.80493 0.06658 1.00000
O27 O 0.80493 0.18451 0.56658 1.00000
O28 O 0.81549 0.19507 0.93342 1.00000
O29 O 0.14426 0.06592 0.53251 1.00000
O30 O 0.93408 0.85574 0.96749 1.00000
O31 O 0.85574 0.93408 0.46749 1.00000
O32 O 0.06592 0.14426 0.03251 1.00000
