K2MnV3(PO6)3
Alexandria ALEXAlex-ID: agm010836788 · Space group: P6cc (#184)
Basic Information
Formula
K2MnV3(PO6)3
Alex-ID
agm010836788
Elements
5
Sites
108
Space group
P6cc (#184)
Crystal system
hexagonal
Volume
1,518.39
ų
Cell a
13.6101
Å
Cell b
13.6101
Å
Cell c
9.4652
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2MnV3(PO6)3
K
8.00 · 7.4%
Mn
4.00 · 3.7%
V
12.00 · 11.1%
P
12.00 · 11.1%
O
72.00 · 66.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.4787
eV/atom
Corrected total energy
-844.5288
eV
Raw total energy
-767.0565
eV
Electronic Structure
Indirect band gap
1.3338
eV
Direct band gap
1.3383
eV
DOS at Fermi level
-0.0050
Total magnetisation
12.2881
μB
Additional Information
Prototype ID
AB2C3D3E18_0_spg184
Decomposition
K2MnV3(PO6)3
Computed at
2024-08-27 18:01:41.088646
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: agm010836788).
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 agm010836788
data_agm010836788
_cell_length_a 13.61007
_cell_length_b 13.61007
_cell_length_c 9.46521
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1518.38535
_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 0.00000 0.16167 1.00000
K2 K 0.50000 0.50000 0.54938 1.00000
K3 K 0.50000 0.00000 0.54938 1.00000
K4 K 0.00000 0.50000 0.04938 1.00000
K5 K 0.50000 0.00000 0.04938 1.00000
K6 K 0.00000 0.50000 0.54938 1.00000
K7 K 0.00000 0.00000 0.66167 1.00000
K8 K 0.50000 0.50000 0.04938 1.00000
Mn1 Mn 0.66667 0.33333 0.53941 1.00000
Mn2 Mn 0.33333 0.66667 0.03941 1.00000
Mn3 Mn 0.66667 0.33333 0.03941 1.00000
Mn4 Mn 0.33333 0.66667 0.53941 1.00000
V1 V 0.23638 0.96761 0.34169 1.00000
V2 V 0.96761 0.23638 0.84169 1.00000
V3 V 0.73122 0.76362 0.34169 1.00000
V4 V 0.23638 0.26878 0.84169 1.00000
V5 V 0.76362 0.03239 0.34169 1.00000
V6 V 0.26878 0.23638 0.34169 1.00000
V7 V 0.26878 0.03239 0.84169 1.00000
V8 V 0.03239 0.26878 0.34169 1.00000
V9 V 0.03239 0.76362 0.84169 1.00000
V10 V 0.76362 0.73122 0.84169 1.00000
V11 V 0.96761 0.73122 0.34169 1.00000
V12 V 0.73122 0.96761 0.84169 1.00000
P1 P 0.48109 0.19373 0.28924 1.00000
P2 P 0.71264 0.51891 0.28924 1.00000
P3 P 0.19373 0.71264 0.28924 1.00000
P4 P 0.80627 0.51891 0.78924 1.00000
P5 P 0.28736 0.80627 0.78924 1.00000
P6 P 0.71264 0.19373 0.78924 1.00000
P7 P 0.48109 0.28736 0.78924 1.00000
P8 P 0.19373 0.48109 0.78924 1.00000
P9 P 0.51891 0.80627 0.28924 1.00000
P10 P 0.51891 0.71264 0.78924 1.00000
P11 P 0.80627 0.28736 0.28924 1.00000
P12 P 0.28736 0.48109 0.28924 1.00000
O1 O 0.33824 0.78610 0.92617 1.00000
O2 O 0.27424 0.24355 0.51253 1.00000
O3 O 0.55215 0.21390 0.42617 1.00000
O4 O 0.33451 0.39784 0.28964 1.00000
O5 O 0.78236 0.86989 0.79790 1.00000
O6 O 0.78610 0.44785 0.92617 1.00000
O7 O 0.13011 0.21764 0.29790 1.00000
O8 O 0.27424 0.03069 0.01253 1.00000
O9 O 0.44785 0.78610 0.42617 1.00000
O10 O 0.21390 0.66176 0.42617 1.00000
O11 O 0.66176 0.44785 0.42617 1.00000
O12 O 0.78610 0.33824 0.42617 1.00000
O13 O 0.91247 0.78236 0.79790 1.00000
O14 O 0.03069 0.75645 0.01253 1.00000
O15 O 0.15678 0.73566 0.78627 1.00000
O16 O 0.08753 0.86989 0.29790 1.00000
O17 O 0.72576 0.96931 0.01253 1.00000
O18 O 0.96931 0.24355 0.01253 1.00000
O19 O 0.55367 0.21343 0.15468 1.00000
O20 O 0.66176 0.21390 0.92617 1.00000
O21 O 0.75645 0.72576 0.01253 1.00000
O22 O 0.73566 0.57888 0.78627 1.00000
O23 O 0.55367 0.34024 0.65468 1.00000
O24 O 0.26434 0.42112 0.78627 1.00000
O25 O 0.78657 0.34024 0.15468 1.00000
O26 O 0.44633 0.78657 0.15468 1.00000
O27 O 0.15678 0.42112 0.28627 1.00000
O28 O 0.86989 0.78236 0.29790 1.00000
O29 O 0.33824 0.55215 0.42617 1.00000
O30 O 0.65976 0.21343 0.65468 1.00000
O31 O 0.60216 0.93667 0.28964 1.00000
O32 O 0.39784 0.33451 0.78964 1.00000
O33 O 0.93667 0.60216 0.78964 1.00000
O34 O 0.34024 0.78657 0.65468 1.00000
O35 O 0.06333 0.39784 0.78964 1.00000
O36 O 0.72576 0.75645 0.51253 1.00000
O37 O 0.21390 0.55215 0.92617 1.00000
O38 O 0.26434 0.84322 0.28627 1.00000
O39 O 0.06333 0.66549 0.28964 1.00000
O40 O 0.39784 0.06333 0.28964 1.00000
O41 O 0.60216 0.66549 0.78964 1.00000
O42 O 0.42112 0.15678 0.78627 1.00000
O43 O 0.08753 0.21764 0.79790 1.00000
O44 O 0.21764 0.13011 0.79790 1.00000
O45 O 0.21343 0.55367 0.65468 1.00000
O46 O 0.96931 0.72576 0.51253 1.00000
O47 O 0.33451 0.93667 0.78964 1.00000
O48 O 0.03069 0.27424 0.51253 1.00000
O49 O 0.57888 0.84322 0.78627 1.00000
O50 O 0.66549 0.60216 0.28964 1.00000
O51 O 0.73566 0.15678 0.28627 1.00000
O52 O 0.66549 0.06333 0.78964 1.00000
O53 O 0.65976 0.44633 0.15468 1.00000
O54 O 0.78236 0.91247 0.29790 1.00000
O55 O 0.24355 0.27424 0.01253 1.00000
O56 O 0.84322 0.26434 0.78627 1.00000
O57 O 0.34024 0.55367 0.15468 1.00000
O58 O 0.55215 0.33824 0.92617 1.00000
O59 O 0.91247 0.13011 0.29790 1.00000
O60 O 0.75645 0.03069 0.51253 1.00000
O61 O 0.44785 0.66176 0.92617 1.00000
O62 O 0.42112 0.26434 0.28627 1.00000
O63 O 0.13011 0.91247 0.79790 1.00000
O64 O 0.84322 0.57888 0.28627 1.00000
O65 O 0.93667 0.33451 0.28964 1.00000
O66 O 0.24355 0.96931 0.51253 1.00000
O67 O 0.21343 0.65976 0.15468 1.00000
O68 O 0.44633 0.65976 0.65468 1.00000
O69 O 0.78657 0.44633 0.65468 1.00000
O70 O 0.57888 0.73566 0.28627 1.00000
O71 O 0.21764 0.08753 0.29790 1.00000
O72 O 0.86989 0.08753 0.79790 1.00000
