Na4Al3Zn(BO3)4

Alexandria ALEX

Alex-ID: agm010979758 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na4Al3Zn(BO3)4

Alex-ID

agm010979758

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

353.30

Å³

Cell a

4.9804

Cell b

4.9651

Cell c

16.6420

α angle

99.91

β angle

89.37

γ angle

119.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4Al3Zn(BO3)4

4.00 · 16.7%

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.1676

eV/atom

Formation energy

-2.5707

eV/atom

Corrected total energy

-165.6959

Raw total energy

-157.2684

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

1.6512

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D4E12_18_spg1

Decomposition

Na2Al2B2O7 Na3AlB4O9 NaAlO2 B6O Zn

Computed at

2024-06-24 11:52:24.901726

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: agm010979758).

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 agm010979758
data_agm010979758
_cell_length_a     4.98041
_cell_length_b     4.96511
_cell_length_c     16.64196
_cell_angle_alpha  99.91344
_cell_angle_beta   89.37347
_cell_angle_gamma  118.99861
_cell_volume       353.30197
_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 0.51624 0.04382 0.07707 1.00000
  Na2 Na 0.34443 0.36875 0.29828 1.00000
  Na3 Na 0.72375 0.56715 0.64823 1.00000
  Na4 Na 0.40519 0.99027 0.84657 1.00000
  Al1 Al 0.01730 0.76029 0.35204 1.00000
  Al2 Al 0.01585 0.14612 0.53497 1.00000
  Al3 Al 0.10904 0.41023 0.96574 1.00000
  Zn1 Zn 0.86113 0.77812 0.21051 1.00000
  B1 B 0.17425 0.34310 0.13057 1.00000
  B2 B 0.69490 0.09669 0.38919 1.00000
  B3 B 0.36348 0.82968 0.56250 1.00000
  B4 B 0.76733 0.72110 0.93456 1.00000
  O1 O 0.45622 0.42379 0.16717 1.00000
  O2 O 0.14007 0.50720 0.07421 1.00000
  O3 O 0.91480 0.08660 0.14694 1.00000
  O4 O 0.40232 0.84792 0.37634 1.00000
  O5 O 0.77025 0.38043 0.37172 1.00000
  O6 O 0.93443 0.04591 0.42085 1.00000
  O7 O 0.11092 0.87339 0.55904 1.00000
  O8 O 0.31807 0.53206 0.56250 1.00000
  O9 O 0.65855 0.08308 0.56820 1.00000
  O10 O 0.02046 0.01489 0.93538 1.00000
  O11 O 0.80798 0.46282 0.92982 1.00000
  O12 O 0.47304 0.68660 0.93759 1.00000

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