K3P7
Alexandria ALEXAlex-ID: agm010141853 · Space group: P2_1/c (#14)
Basic Information
Formula
K3P7
Alex-ID
agm010141853
Elements
2
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,299.12
ų
Cell a
7.2495
Å
Cell b
12.4528
Å
Cell c
25.4766
Å
α angle
90.00
°
β angle
88.48
°
γ angle
89.99
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3P7
K
24.00 · 30.0%
P
56.00 · 70.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4079
eV/atom
Corrected total energy
-362.0403
eV
Raw total energy
-362.0402
eV
Electronic Structure
Indirect band gap
2.1351
eV
Direct band gap
2.1840
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B7_18_spg14
Decomposition
K3P7
Computed at
2025-01-16 16:18:50
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: agm010141853).
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 agm010141853
data_agm010141853
_cell_length_a 7.24946
_cell_length_b 12.45283
_cell_length_c 25.47662
_cell_angle_alpha 90.00481
_cell_angle_beta 88.47817
_cell_angle_gamma 89.99035
_cell_volume 2299.12354
_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 0.88380 0.05188 0.90087 1.00000
K2 K 0.81578 0.90428 0.73495 1.00000
K3 K 0.80955 0.44406 0.04712 1.00000
K4 K 0.80980 0.05601 0.54717 1.00000
K5 K 0.70930 0.01945 0.37310 1.00000
K6 K 0.39883 0.37113 0.29815 1.00000
K7 K 0.18413 0.09571 0.26506 1.00000
K8 K 0.61755 0.15601 0.06486 1.00000
K9 K 0.11590 0.55174 0.59918 1.00000
K10 K 0.18331 0.40426 0.76502 1.00000
K11 K 0.19066 0.94400 0.45288 1.00000
K12 K 0.88450 0.44816 0.40078 1.00000
K13 K 0.11589 0.94815 0.09916 1.00000
K14 K 0.38197 0.84406 0.93517 1.00000
K15 K 0.29094 0.98050 0.62691 1.00000
K16 K 0.60206 0.87116 0.20183 1.00000
K17 K 0.38265 0.65597 0.43518 1.00000
K18 K 0.19011 0.55601 0.95286 1.00000
K19 K 0.39785 0.12885 0.79815 1.00000
K20 K 0.70863 0.48059 0.87306 1.00000
K21 K 0.81667 0.59576 0.23497 1.00000
K22 K 0.60132 0.62886 0.70185 1.00000
K23 K 0.61775 0.34408 0.56480 1.00000
K24 K 0.29114 0.51944 0.12693 1.00000
P1 P 0.20896 0.60625 0.30711 1.00000
P2 P 0.02428 0.19536 0.42136 1.00000
P3 P 0.27941 0.15995 0.53008 1.00000
P4 P 0.73911 0.30734 0.77165 1.00000
P5 P 0.79207 0.10616 0.19290 1.00000
P6 P 0.69620 0.80595 0.60747 1.00000
P7 P 0.30430 0.19397 0.39255 1.00000
P8 P 0.45500 0.71938 0.29778 1.00000
P9 P 0.25991 0.80736 0.72833 1.00000
P10 P 0.55677 0.83675 0.06736 1.00000
P11 P 0.72071 0.65991 0.96994 1.00000
P12 P 0.93492 0.14633 0.68412 1.00000
P13 P 0.07417 0.67279 0.73030 1.00000
P14 P 0.00151 0.19419 0.15173 1.00000
P15 P 0.36089 0.86796 0.33178 1.00000
P16 P 0.23249 0.41025 0.48093 1.00000
P17 P 0.54504 0.28058 0.70220 1.00000
P18 P 0.20794 0.89380 0.80708 1.00000
P19 P 0.97584 0.69535 0.07861 1.00000
P20 P 0.69587 0.69398 0.10746 1.00000
P21 P 0.23202 0.08980 0.98095 1.00000
P22 P 0.06546 0.23342 0.99908 1.00000
P23 P 0.00076 0.30583 0.65175 1.00000
P24 P 0.99833 0.80587 0.84824 1.00000
P25 P 0.30366 0.30601 0.89254 1.00000
P26 P 0.06518 0.85366 0.31589 1.00000
P27 P 0.93537 0.35365 0.18411 1.00000
P28 P 0.44278 0.16326 0.93265 1.00000
P29 P 0.99927 0.69418 0.34825 1.00000
P30 P 0.79101 0.39375 0.69288 1.00000
P31 P 0.92500 0.17281 0.76970 1.00000
P32 P 0.63923 0.13203 0.66820 1.00000
P33 P 0.74006 0.19258 0.27167 1.00000
P34 P 0.92569 0.32720 0.26969 1.00000
P35 P 0.55715 0.66323 0.56732 1.00000
P36 P 0.63965 0.36777 0.16820 1.00000
P37 P 0.76797 0.58974 0.51903 1.00000
P38 P 0.44334 0.33671 0.43267 1.00000
P39 P 0.36006 0.63212 0.83179 1.00000
P40 P 0.76757 0.91029 0.01910 1.00000
P41 P 0.93420 0.76671 0.00095 1.00000
P42 P 0.52280 0.66686 0.03346 1.00000
P43 P 0.97619 0.80459 0.57864 1.00000
P44 P 0.45407 0.78066 0.79776 1.00000
P45 P 0.07506 0.82718 0.23031 1.00000
P46 P 0.26086 0.69261 0.22834 1.00000
P47 P 0.47687 0.33319 0.96649 1.00000
P48 P 0.27911 0.34017 0.03005 1.00000
P49 P 0.93459 0.73333 0.50096 1.00000
P50 P 0.72102 0.84013 0.46996 1.00000
P51 P 0.06583 0.26669 0.49903 1.00000
P52 P 0.02371 0.30468 0.92141 1.00000
P53 P 0.06435 0.64637 0.81588 1.00000
P54 P 0.52316 0.83318 0.53350 1.00000
P55 P 0.47729 0.16677 0.46654 1.00000
P56 P 0.54584 0.21920 0.20225 1.00000
