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K2ZnBO4

Alexandria ALEX

Alex-ID: agm004767892 · Space group: Fddd (#70)

Basic Information

Formula
K2ZnBO4
Alex-ID
agm004767892
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
265.65
ų
Cell a
4.7820
Å
Cell b
6.0153
Å
Cell c
10.3444
Å
α angle
84.73
°
β angle
76.64
°
γ angle
66.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ZnBO4
K
4.00 · 25.0%
Zn
2.00 · 12.5%
B
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2188
eV/atom
Formation energy
-1.9183
eV/atom
Corrected total energy
-90.6793
eV
Raw total energy
-85.0610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
12.4190
Total magnetisation
2.0737
μB

Additional Information

Prototype ID

ABC2D4_363_spg70

Decomposition

K5(BO3)2 K2O3 ZnO KBO2

Computed at

2022-07-17 22:40:38.787305

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: agm004767892).

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 agm004767892
data_agm004767892
_cell_length_a     4.78196
_cell_length_b     6.01532
_cell_length_c     10.34444
_cell_angle_alpha  84.72864
_cell_angle_beta   76.63598
_cell_angle_gamma  66.57913
_cell_volume       265.64866
_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 0.17586 1.00000 0.64829 1.00000
  K2 K 0.82414 0.00000 0.35171 1.00000
  K3 K 0.57414 0.50000 0.85171 1.00000
  K4 K 0.92586 0.50000 0.14829 1.00000
  Zn1 Zn 0.75000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  B1 B 0.25000 0.50000 0.50000 1.00000
  B2 B 0.50000 0.00000 0.00000 1.00000
  O1 O 0.35154 0.84228 0.08310 1.00000
  O2 O 0.27692 0.15772 0.91690 1.00000
  O3 O 0.80618 0.84228 0.91690 1.00000
  O4 O 0.56536 0.15772 0.08310 1.00000
  O5 O 0.39846 0.65772 0.41690 1.00000
  O6 O 0.47308 0.34228 0.58310 1.00000
  O7 O 0.94382 0.65772 0.58310 1.00000
  O8 O 0.18464 0.34228 0.41690 1.00000
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