KZnB(PO4)2

Alexandria ALEX

Alex-ID: agm010921785 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

KZnB(PO4)2

Alex-ID

agm010921785

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

356.34

Å³

Cell a

7.4862

Cell b

7.6944

Cell c

7.6712

α angle

62.00

β angle

66.04

γ angle

77.50

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KZnB(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0038

eV/atom

Formation energy

-2.6482

eV/atom

Corrected total energy

-187.9408

Raw total energy

-176.7042

Electronic Structure

Indirect band gap

4.8587

Direct band gap

4.8954

DOS at Fermi level

0.0000

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

ABCD2E8_16_spg2

Decomposition

KZnB(PO4)2

Computed at

2025-01-02 05:08:12

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: agm010921785).

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 agm010921785
data_agm010921785
_cell_length_a     7.48623
_cell_length_b     7.69444
_cell_length_c     7.67121
_cell_angle_alpha  61.99574
_cell_angle_beta   66.03918
_cell_angle_gamma  77.50372
_cell_volume       356.33932
_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 0.28359 0.74052 0.59395 1.00000
  K2 K 0.71641 0.25948 0.40605 1.00000
  Zn1 Zn 0.19070 0.44907 0.25816 1.00000
  Zn2 Zn 0.80930 0.55093 0.74184 1.00000
  B1 B 0.29969 0.99561 0.92098 1.00000
  B2 B 0.70031 0.00439 0.07902 1.00000
  P1 P 0.02734 0.16292 0.72420 1.00000
  P2 P 0.46032 0.30379 0.90826 1.00000
  P3 P 0.53968 0.69621 0.09174 1.00000
  P4 P 0.97266 0.83708 0.27580 1.00000
  O1 O 0.20495 0.02045 0.77488 1.00000
  O2 O 0.27466 0.40341 0.00645 1.00000
  O3 O 0.05702 0.21030 0.49674 1.00000
  O4 O 0.98519 0.65993 0.23276 1.00000
  O5 O 0.79505 0.97955 0.22512 1.00000
  O6 O 0.44022 0.82513 0.92183 1.00000
  O7 O 0.58365 0.82874 0.17347 1.00000
  O8 O 0.16202 0.96359 0.13421 1.00000
  O9 O 0.83798 0.03641 0.86579 1.00000
  O10 O 0.39646 0.54435 0.29017 1.00000
  O11 O 0.94298 0.78970 0.50326 1.00000
  O12 O 0.01481 0.34007 0.76724 1.00000
  O13 O 0.55978 0.17487 0.07817 1.00000
  O14 O 0.60354 0.45565 0.70983 1.00000
  O15 O 0.41635 0.17126 0.82653 1.00000
  O16 O 0.72534 0.59659 0.99355 1.00000

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