KAlBP2O9
Alexandria ALEXAlex-ID: agm005266993 · Space group: P2_1/c (#14)
Basic Information
Formula
KAlBP2O9
Alex-ID
agm005266993
Elements
5
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
733.85
ų
Cell a
8.4766
Å
Cell b
9.4433
Å
Cell c
9.4377
Å
α angle
103.74
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KAlBP2O9
K
4.00 · 7.1%
Al
4.00 · 7.1%
B
4.00 · 7.1%
P
8.00 · 14.3%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0661
eV/atom
Formation energy
-2.7719
eV/atom
Corrected total energy
-423.0991
eV
Raw total energy
-397.8167
eV
Electronic Structure
Indirect band gap
0.2692
eV
Direct band gap
0.2692
eV
DOS at Fermi level
3.9120
Total magnetisation
4.1051
μB
Additional Information
Prototype ID
ABCD2E9_16_spg14
Decomposition
BPO4 KAlP2O7 KO12 AlPO4 KB5O8
Computed at
2024-10-04 00:45:52
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: agm005266993).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005266993
data_agm005266993
_cell_length_a 8.47658
_cell_length_b 9.44335
_cell_length_c 9.43774
_cell_angle_alpha 103.73989
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 733.84672
_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 0.10023 0.79840 0.91595 1.00000
K2 K 0.60023 0.20160 0.58405 1.00000
K3 K 0.89977 0.20160 0.08405 1.00000
K4 K 0.39977 0.79840 0.41595 1.00000
Al1 Al 0.65862 0.79873 0.06355 1.00000
Al2 Al 0.15862 0.20127 0.43645 1.00000
Al3 Al 0.34138 0.20127 0.93645 1.00000
Al4 Al 0.84138 0.79873 0.56355 1.00000
B1 B 0.04470 0.66041 0.30708 1.00000
B2 B 0.54470 0.33959 0.19292 1.00000
B3 B 0.95530 0.33959 0.69292 1.00000
B4 B 0.45530 0.66041 0.80708 1.00000
P1 P 0.93461 0.92991 0.29549 1.00000
P2 P 0.43461 0.07009 0.20451 1.00000
P3 P 0.06539 0.07009 0.70451 1.00000
P4 P 0.56539 0.92991 0.79549 1.00000
P5 P 0.73292 0.58601 0.27440 1.00000
P6 P 0.23292 0.41399 0.22560 1.00000
P7 P 0.26708 0.41399 0.72560 1.00000
P8 P 0.76708 0.58601 0.77440 1.00000
O1 O 0.51989 0.92526 0.19205 1.00000
O2 O 0.01989 0.07474 0.30795 1.00000
O3 O 0.48011 0.07474 0.80795 1.00000
O4 O 0.98011 0.92526 0.69205 1.00000
O5 O 0.83532 0.92266 0.42873 1.00000
O6 O 0.33532 0.07734 0.07127 1.00000
O7 O 0.16468 0.07734 0.57127 1.00000
O8 O 0.66468 0.92266 0.92873 1.00000
O9 O 0.84139 0.89639 0.15165 1.00000
O10 O 0.34139 0.10361 0.34835 1.00000
O11 O 0.15861 0.10361 0.84835 1.00000
O12 O 0.65861 0.89639 0.65165 1.00000
O13 O 0.07117 0.80678 0.27506 1.00000
O14 O 0.57117 0.19322 0.22494 1.00000
O15 O 0.92883 0.19322 0.72494 1.00000
O16 O 0.42883 0.80678 0.77506 1.00000
O17 O 0.02817 0.70379 0.46400 1.00000
O18 O 0.52817 0.29621 0.03600 1.00000
O19 O 0.97183 0.29621 0.53600 1.00000
O20 O 0.47183 0.70379 0.96400 1.00000
O21 O 0.63359 0.66641 0.18328 1.00000
O22 O 0.13359 0.33359 0.31672 1.00000
O23 O 0.36641 0.33359 0.81672 1.00000
O24 O 0.86641 0.66641 0.68328 1.00000
O25 O 0.71157 0.65697 0.43618 1.00000
O26 O 0.21157 0.34303 0.06382 1.00000
O27 O 0.28843 0.34303 0.56382 1.00000
O28 O 0.78843 0.65697 0.93618 1.00000
O29 O 0.91137 0.58030 0.22882 1.00000
O30 O 0.41137 0.41970 0.27118 1.00000
O31 O 0.08863 0.41970 0.77118 1.00000
O32 O 0.58863 0.58030 0.72882 1.00000
O33 O 0.69079 0.42038 0.23939 1.00000
O34 O 0.19079 0.57962 0.26061 1.00000
O35 O 0.30921 0.57962 0.76061 1.00000
O36 O 0.80921 0.42038 0.73939 1.00000
