Na3Zn(BO2)5

Alexandria ALEX

Alex-ID: agm005274471 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Na3Zn(BO2)5

Alex-ID

agm005274471

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

903.99

Å³

Cell a

18.3648

Cell b

6.7936

Cell c

8.0375

α angle

64.35

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na3Zn(BO2)5

12.00 · 15.8%

4.00 · 5.3%

20.00 · 26.3%

40.00 · 52.6%

Energy & Stability

Energy above hull

0.0003

eV/atom

Formation energy

-2.6249

eV/atom

Corrected total energy

-552.3142

Raw total energy

-524.2225

Electronic Structure

Indirect band gap

4.2479

Direct band gap

4.2986

DOS at Fermi level

0.0000

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

AB3C5D10_2_spg14

Decomposition

Na3Zn(BO2)5

Computed at

2023-01-19 14:04:04.140727

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: agm005274471).

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 agm005274471
data_agm005274471
_cell_length_a     18.36479
_cell_length_b     6.79356
_cell_length_c     8.03751
_cell_angle_alpha  64.35347
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       903.98533
_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
  Na1 Na 0.42082 0.67709 0.11294 1.00000
  Na2 Na 0.42941 0.64238 0.66020 1.00000
  Na3 Na 0.57059 0.35762 0.33980 1.00000
  Na4 Na 0.25714 0.20729 0.91788 1.00000
  Na5 Na 0.07059 0.64238 0.16020 1.00000
  Na6 Na 0.92941 0.35762 0.83980 1.00000
  Na7 Na 0.75714 0.79271 0.58212 1.00000
  Na8 Na 0.57918 0.32291 0.88706 1.00000
  Na9 Na 0.74286 0.79271 0.08212 1.00000
  Na10 Na 0.24286 0.20729 0.41788 1.00000
  Na11 Na 0.92082 0.32291 0.38706 1.00000
  Na12 Na 0.07918 0.67709 0.61294 1.00000
  Zn1 Zn 0.40284 0.15773 0.69052 1.00000
  Zn2 Zn 0.90284 0.84227 0.80948 1.00000
  Zn3 Zn 0.09716 0.15773 0.19052 1.00000
  Zn4 Zn 0.59716 0.84227 0.30948 1.00000
  B1 B 0.92133 0.81305 0.16522 1.00000
  B2 B 0.07867 0.18695 0.83478 1.00000
  B3 B 0.70259 0.19134 0.17036 1.00000
  B4 B 0.16616 0.94163 0.77203 1.00000
  B5 B 0.80258 0.44168 0.00504 1.00000
  B6 B 0.29741 0.80866 0.82964 1.00000
  B7 B 0.57370 0.82206 0.96756 1.00000
  B8 B 0.69742 0.44168 0.50504 1.00000
  B9 B 0.83384 0.05837 0.22797 1.00000
  B10 B 0.19742 0.55832 0.99496 1.00000
  B11 B 0.92630 0.82206 0.46756 1.00000
  B12 B 0.07370 0.17794 0.53244 1.00000
  B13 B 0.20259 0.80866 0.32964 1.00000
  B14 B 0.42133 0.18695 0.33478 1.00000
  B15 B 0.30258 0.55832 0.49496 1.00000
  B16 B 0.57867 0.81305 0.66522 1.00000
  B17 B 0.42630 0.17794 0.03244 1.00000
  B18 B 0.66616 0.05837 0.72797 1.00000
  B19 B 0.33384 0.94163 0.27203 1.00000
  B20 B 0.79741 0.19134 0.67036 1.00000
  O1 O 0.35779 0.06548 0.37493 1.00000
  O2 O 0.13026 0.02659 0.58903 1.00000
  O3 O 0.54322 0.75185 0.13641 1.00000
  O4 O 0.64221 0.93452 0.62507 1.00000
  O5 O 0.63014 0.15408 0.19530 1.00000
  O6 O 0.27275 0.59972 0.95562 1.00000
  O7 O 0.32225 0.37577 0.64114 1.00000
  O8 O 0.45678 0.24815 0.86359 1.00000
  O9 O 0.95376 0.74981 0.04638 1.00000
  O10 O 0.04624 0.25019 0.95362 1.00000
  O11 O 0.64660 0.29143 0.62023 1.00000
  O12 O 0.14660 0.70857 0.87977 1.00000
  O13 O 0.63026 0.97341 0.91097 1.00000
  O14 O 0.22725 0.59972 0.45562 1.00000
  O15 O 0.86974 0.97341 0.41097 1.00000
  O16 O 0.45202 0.25998 0.15580 1.00000
  O17 O 0.72725 0.40028 0.04438 1.00000
  O18 O 0.82225 0.62423 0.85886 1.00000
  O19 O 0.04322 0.24815 0.36359 1.00000
  O20 O 0.36974 0.02659 0.08903 1.00000
  O21 O 0.85340 0.29143 0.12023 1.00000
  O22 O 0.14221 0.06548 0.87493 1.00000
  O23 O 0.67775 0.62423 0.35886 1.00000
  O24 O 0.45376 0.25019 0.45362 1.00000
  O25 O 0.54624 0.74981 0.54638 1.00000
  O26 O 0.77275 0.40028 0.54438 1.00000
  O27 O 0.95202 0.74002 0.34420 1.00000
  O28 O 0.85779 0.93452 0.12507 1.00000
  O29 O 0.04798 0.25998 0.65580 1.00000
  O30 O 0.54798 0.74002 0.84420 1.00000
  O31 O 0.74549 0.03151 0.75774 1.00000
  O32 O 0.86986 0.15408 0.69530 1.00000
  O33 O 0.17775 0.37577 0.14114 1.00000
  O34 O 0.13014 0.84592 0.30470 1.00000
  O35 O 0.75451 0.03151 0.25774 1.00000
  O36 O 0.36986 0.84592 0.80470 1.00000
  O37 O 0.35340 0.70857 0.37977 1.00000
  O38 O 0.25451 0.96849 0.24226 1.00000
  O39 O 0.24549 0.96849 0.74226 1.00000
  O40 O 0.95678 0.75185 0.63641 1.00000

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