K3AlP2
Alexandria ALEXAlex-ID: agm008965635 · Space group: Pnma (#62)
Basic Information
Formula
K3AlP2
Alex-ID
agm008965635
Elements
3
Sites
72
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
2,235.42
ų
Cell a
5.2385
Å
Cell b
17.4207
Å
Cell c
24.4954
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3AlP2
K
36.00 · 50.0%
Al
12.00 · 16.7%
P
24.00 · 33.3%
Energy & Stability
Energy above hull
0.0230
eV/atom
Formation energy
-0.4688
eV/atom
Corrected total energy
-248.2151
eV
Raw total energy
-248.2151
eV
Electronic Structure
Indirect band gap
0.8730
eV
Direct band gap
0.8730
eV
DOS at Fermi level
-0.4197
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3_6267_spg62
Decomposition
K3AlP2
Computed at
2025-03-09 13:03:16
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: agm008965635).
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 agm008965635
data_agm008965635
_cell_length_a 5.23853
_cell_length_b 17.42066
_cell_length_c 24.49541
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2235.41901
_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 0.75000 0.80819 0.97078 1.00000
K2 K 0.75000 0.69181 0.47078 1.00000
K3 K 0.25000 0.19181 0.02922 1.00000
K4 K 0.25000 0.30819 0.52922 1.00000
K5 K 0.75000 0.04121 0.94782 1.00000
K6 K 0.75000 0.45879 0.44782 1.00000
K7 K 0.25000 0.95879 0.05218 1.00000
K8 K 0.25000 0.54121 0.55218 1.00000
K9 K 0.75000 0.34479 0.94467 1.00000
K10 K 0.75000 0.15521 0.44467 1.00000
K11 K 0.25000 0.65521 0.05533 1.00000
K12 K 0.25000 0.84479 0.55533 1.00000
K13 K 0.75000 0.92169 0.81613 1.00000
K14 K 0.75000 0.57831 0.31613 1.00000
K15 K 0.25000 0.07831 0.18387 1.00000
K16 K 0.25000 0.42169 0.68387 1.00000
K17 K 0.75000 0.69102 0.81941 1.00000
K18 K 0.75000 0.80898 0.31941 1.00000
K19 K 0.25000 0.30898 0.18059 1.00000
K20 K 0.25000 0.19102 0.68059 1.00000
K21 K 0.75000 0.45881 0.80988 1.00000
K22 K 0.75000 0.04119 0.30988 1.00000
K23 K 0.25000 0.54119 0.19012 1.00000
K24 K 0.25000 0.95881 0.69012 1.00000
K25 K 0.75000 0.80239 0.66914 1.00000
K26 K 0.75000 0.69761 0.16914 1.00000
K27 K 0.25000 0.19761 0.33086 1.00000
K28 K 0.25000 0.30239 0.83086 1.00000
K29 K 0.75000 0.58000 0.66577 1.00000
K30 K 0.75000 0.92000 0.16577 1.00000
K31 K 0.25000 0.42000 0.33423 1.00000
K32 K 0.25000 0.08000 0.83423 1.00000
K33 K 0.75000 0.93627 0.45943 1.00000
K34 K 0.75000 0.56373 0.95943 1.00000
K35 K 0.25000 0.06373 0.54057 1.00000
K36 K 0.25000 0.43627 0.04057 1.00000
Al1 Al 0.75000 0.19217 0.77526 1.00000
Al2 Al 0.75000 0.30783 0.27526 1.00000
Al3 Al 0.25000 0.80783 0.22474 1.00000
Al4 Al 0.25000 0.69217 0.72474 1.00000
Al5 Al 0.75000 0.07403 0.63462 1.00000
Al6 Al 0.75000 0.42597 0.13462 1.00000
Al7 Al 0.25000 0.92597 0.36538 1.00000
Al8 Al 0.25000 0.57403 0.86538 1.00000
Al9 Al 0.75000 0.30555 0.62975 1.00000
Al10 Al 0.75000 0.19445 0.12975 1.00000
Al11 Al 0.25000 0.69445 0.37025 1.00000
Al12 Al 0.25000 0.80555 0.87025 1.00000
P1 P 0.75000 0.19250 0.86788 1.00000
P2 P 0.75000 0.30750 0.36788 1.00000
P3 P 0.25000 0.80750 0.13212 1.00000
P4 P 0.25000 0.69250 0.63212 1.00000
P5 P 0.75000 0.07331 0.73036 1.00000
P6 P 0.75000 0.42669 0.23036 1.00000
P7 P 0.25000 0.92669 0.26964 1.00000
P8 P 0.25000 0.57331 0.76964 1.00000
P9 P 0.75000 0.30889 0.72604 1.00000
P10 P 0.75000 0.19111 0.22604 1.00000
P11 P 0.25000 0.69111 0.27396 1.00000
P12 P 0.25000 0.80889 0.77396 1.00000
P13 P 0.75000 0.95791 0.59219 1.00000
P14 P 0.75000 0.54209 0.09219 1.00000
P15 P 0.25000 0.04209 0.40781 1.00000
P16 P 0.25000 0.45791 0.90781 1.00000
P17 P 0.75000 0.41936 0.58297 1.00000
P18 P 0.75000 0.08064 0.08297 1.00000
P19 P 0.25000 0.58064 0.41703 1.00000
P20 P 0.25000 0.91936 0.91703 1.00000
P21 P 0.75000 0.18806 0.58156 1.00000
P22 P 0.75000 0.31194 0.08156 1.00000
P23 P 0.25000 0.81194 0.41844 1.00000
P24 P 0.25000 0.68806 0.91844 1.00000
