K2Mo3P5O19
Alexandria ALEXAlex-ID: agm008634883 · Space group: P2_1/m (#11)
Basic Information
Formula
K2Mo3P5O19
Alex-ID
agm008634883
Elements
4
Sites
58
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
909.83
ų
Cell a
6.6145
Å
Cell b
14.7586
Å
Cell c
9.7505
Å
α angle
90.00
°
β angle
107.09
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Mo3P5O19
K
4.00 · 6.9%
Mo
6.00 · 10.3%
P
10.00 · 17.2%
O
38.00 · 65.5%
Energy & Stability
Energy above hull
0.0303
eV/atom
Formation energy
-2.5619
eV/atom
Corrected total energy
-460.4970
eV
Raw total energy
-412.6240
eV
Electronic Structure
Indirect band gap
0.4543
eV
Direct band gap
0.5276
eV
DOS at Fermi level
-0.2331
Total magnetisation
14.0000
μB
Additional Information
Prototype ID
A2B3C5D19_1_spg11
Decomposition
KMo2(PO4)3 KMoP2O7
Computed at
2025-03-07 10:01:14.172546
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: agm008634883).
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 agm008634883
data_agm008634883
_cell_length_a 6.61453
_cell_length_b 14.75859
_cell_length_c 9.75046
_cell_angle_alpha 90.00000
_cell_angle_beta 107.08878
_cell_angle_gamma 90.00000
_cell_volume 909.82826
_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 0.00000 0.50000 0.00000 1.00000
K2 K 0.00000 0.00000 0.00000 1.00000
K3 K 0.82298 0.25000 0.62869 1.00000
K4 K 0.17702 0.75000 0.37131 1.00000
Mo1 Mo 0.61006 0.25000 0.95528 1.00000
Mo2 Mo 0.38994 0.75000 0.04472 1.00000
Mo3 Mo 0.27871 0.37394 0.34491 1.00000
Mo4 Mo 0.72129 0.87394 0.65509 1.00000
Mo5 Mo 0.72129 0.62606 0.65509 1.00000
Mo6 Mo 0.27871 0.12606 0.34491 1.00000
P1 P 0.14318 0.25000 0.03434 1.00000
P2 P 0.85682 0.75000 0.96566 1.00000
P3 P 0.73345 0.39898 0.25821 1.00000
P4 P 0.26655 0.89898 0.74179 1.00000
P5 P 0.26655 0.60102 0.74179 1.00000
P6 P 0.73345 0.10102 0.25821 1.00000
P7 P 0.50932 0.56264 0.29186 1.00000
P8 P 0.49068 0.06264 0.70814 1.00000
P9 P 0.49068 0.43736 0.70814 1.00000
P10 P 0.50932 0.93736 0.29186 1.00000
O1 O 0.28741 0.25000 0.93747 1.00000
O2 O 0.71259 0.75000 0.06253 1.00000
O3 O 0.17777 0.33735 0.12875 1.00000
O4 O 0.82223 0.83735 0.87125 1.00000
O5 O 0.82223 0.66265 0.87125 1.00000
O6 O 0.17777 0.16265 0.12875 1.00000
O7 O 0.91724 0.25000 0.92981 1.00000
O8 O 0.08276 0.75000 0.07019 1.00000
O9 O 0.69172 0.35649 0.11157 1.00000
O10 O 0.30828 0.85649 0.88843 1.00000
O11 O 0.30828 0.64351 0.88843 1.00000
O12 O 0.69172 0.14351 0.11157 1.00000
O13 O 0.60361 0.36204 0.35399 1.00000
O14 O 0.39639 0.86204 0.64601 1.00000
O15 O 0.39639 0.63796 0.64601 1.00000
O16 O 0.60361 0.13796 0.35399 1.00000
O17 O 0.96755 0.40116 0.34489 1.00000
O18 O 0.03245 0.90116 0.65511 1.00000
O19 O 0.03245 0.59884 0.65511 1.00000
O20 O 0.96755 0.09884 0.34489 1.00000
O21 O 0.66410 0.50525 0.22232 1.00000
O22 O 0.33590 0.00525 0.77768 1.00000
O23 O 0.33590 0.49475 0.77768 1.00000
O24 O 0.66410 0.99475 0.22232 1.00000
O25 O 0.30559 0.50490 0.26872 1.00000
O26 O 0.69441 0.00490 0.73128 1.00000
O27 O 0.69441 0.49510 0.73128 1.00000
O28 O 0.30559 0.99510 0.26872 1.00000
O29 O 0.45801 0.65147 0.21415 1.00000
O30 O 0.54199 0.15147 0.78585 1.00000
O31 O 0.54199 0.34853 0.78585 1.00000
O32 O 0.45801 0.84853 0.21415 1.00000
O33 O 0.62912 0.57481 0.44935 1.00000
O34 O 0.37088 0.07481 0.55065 1.00000
O35 O 0.37088 0.42519 0.55065 1.00000
O36 O 0.62912 0.92519 0.44935 1.00000
O37 O 0.27037 0.25000 0.39225 1.00000
O38 O 0.72963 0.75000 0.60775 1.00000
