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BaNaDy(BO3)2

Alexandria ALEX

Alex-ID: agm010909339 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
BaNaDy(BO3)2
Alex-ID
agm010909339
Elements
5
Sites
22
Space group
R-3 (#148)
Crystal system
trigonal
Volume
308.37
ų
Cell a
12.6454
Å
Cell b
12.6454
Å
Cell c
12.6454
Å
α angle
24.61
°
β angle
24.61
°
γ angle
24.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaDy(BO3)2
Ba
2.00 · 9.1%
Na
2.00 · 9.1%
Dy
2.00 · 9.1%
B
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1771
eV/atom
Corrected total energy
-171.7956
eV
Raw total energy
-163.3681
eV

Electronic Structure

Indirect band gap
3.7720
eV
Direct band gap
3.7723
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E6_22_spg148

Decomposition

BaNaDy(BO3)2

Computed at

2024-05-06 23:49:58.415042

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: agm010909339).

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 agm010909339
data_agm010909339
_cell_length_a     12.64537
_cell_length_b     12.64537
_cell_length_c     12.64537
_cell_angle_alpha  24.61076
_cell_angle_beta   24.61076
_cell_angle_gamma  24.61076
_cell_volume       308.37329
_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
  Ba1 Ba 0.10099 0.10099 0.10099 1.00000
  Ba2 Ba 0.89901 0.89901 0.89901 1.00000
  Na1 Na 0.37889 0.37889 0.37889 1.00000
  Na2 Na 0.62111 0.62111 0.62111 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  B1 B 0.70566 0.70566 0.70566 1.00000
  B2 B 0.29434 0.29434 0.29434 1.00000
  B3 B 0.79478 0.79478 0.79478 1.00000
  B4 B 0.20522 0.20522 0.20522 1.00000
  O1 O 0.79222 0.41388 0.90983 1.00000
  O2 O 0.41388 0.90983 0.79222 1.00000
  O3 O 0.90983 0.79222 0.41388 1.00000
  O4 O 0.20778 0.58612 0.09017 1.00000
  O5 O 0.58612 0.09017 0.20778 1.00000
  O6 O 0.09017 0.20778 0.58612 1.00000
  O7 O 0.64824 0.09054 0.64461 1.00000
  O8 O 0.09054 0.64461 0.64824 1.00000
  O9 O 0.64461 0.64824 0.09054 1.00000
  O10 O 0.35176 0.90946 0.35539 1.00000
  O11 O 0.90946 0.35539 0.35176 1.00000
  O12 O 0.35539 0.35176 0.90946 1.00000
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