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K3LuB2(PO7)2

Alexandria ALEX

Alex-ID: agm006209693 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
K3LuB2(PO7)2
Alex-ID
agm006209693
Elements
5
Sites
22
Space group
R-3 (#148)
Crystal system
trigonal
Volume
356.61
ų
Cell a
13.6038
Å
Cell b
13.6038
Å
Cell c
13.6038
Å
α angle
23.68
°
β angle
23.68
°
γ angle
23.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3LuB2(PO7)2
P
2.00 · 9.1%
K
3.00 · 13.6%
Lu
1.00 · 4.5%
B
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.3250
eV/atom
Formation energy
-2.3253
eV/atom
Corrected total energy
-152.5745
eV
Raw total energy
-142.7424
eV

Electronic Structure

Indirect band gap
0.1458
eV
Direct band gap
0.1526
eV
DOS at Fermi level
5.8690
Total magnetisation
6.0399
μB

Additional Information

Prototype ID

AB2C2D3E14_4_spg148

Decomposition

K5B19O31 KLuP2O7 K3Lu(PO4)2 KO12

Computed at

2023-11-06 22:49:37.076616

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: agm006209693).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006209693
data_agm006209693
_cell_length_a     13.60376
_cell_length_b     13.60376
_cell_length_c     13.60376
_cell_angle_alpha  23.67707
_cell_angle_beta   23.67707
_cell_angle_gamma  23.67707
_cell_volume       356.60574
_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
  P1 P 0.70973 0.70973 0.70973 1.00000
  P2 P 0.29027 0.29027 0.29027 1.00000
  K1 K 0.50000 0.50000 0.50000 1.00000
  K2 K 0.40321 0.40321 0.40321 1.00000
  K3 K 0.59679 0.59679 0.59679 1.00000
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  B1 B 0.11544 0.11544 0.11544 1.00000
  B2 B 0.88456 0.88456 0.88456 1.00000
  O1 O 0.79653 0.89841 0.39974 1.00000
  O2 O 0.89841 0.39974 0.79653 1.00000
  O3 O 0.39974 0.79653 0.89841 1.00000
  O4 O 0.20347 0.10159 0.60026 1.00000
  O5 O 0.10159 0.60026 0.20347 1.00000
  O6 O 0.60026 0.20347 0.10159 1.00000
  O7 O 0.74967 0.74967 0.74967 1.00000
  O8 O 0.25033 0.25033 0.25033 1.00000
  O9 O 0.18054 0.84616 0.32371 1.00000
  O10 O 0.84616 0.32371 0.18054 1.00000
  O11 O 0.32371 0.18054 0.84616 1.00000
  O12 O 0.81946 0.15384 0.67629 1.00000
  O13 O 0.15384 0.67629 0.81946 1.00000
  O14 O 0.67629 0.81946 0.15384 1.00000
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