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NdBO3

Alexandria ALEX

Alex-ID: agm005233560 · Space group: P-1 (#2)

Basic Information

Formula
NdBO3
Alex-ID
agm005233560
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
253.74
ų
Cell a
6.3925
Å
Cell b
6.5958
Å
Cell c
6.6032
Å
α angle
93.55
°
β angle
105.63
°
γ angle
106.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdBO3
Nd
4.00 · 20.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-3.4667
eV/atom
Corrected total energy
-174.6319
eV
Raw total energy
-166.2045
eV

Electronic Structure

Indirect band gap
5.0605
eV
Direct band gap
5.1673
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_135_spg2

Decomposition

NdBO3

Computed at

2023-05-08 00:15:53.664167

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: agm005233560).

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 agm005233560
data_agm005233560
_cell_length_a     6.39250
_cell_length_b     6.59582
_cell_length_c     6.60320
_cell_angle_alpha  93.55288
_cell_angle_beta   105.62776
_cell_angle_gamma  106.78082
_cell_volume       253.74015
_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
  Nd1 Nd 0.44238 0.80976 0.22143 1.00000
  Nd2 Nd 0.55762 0.19024 0.77857 1.00000
  Nd3 Nd 0.04637 0.26387 0.33104 1.00000
  Nd4 Nd 0.95363 0.73613 0.66896 1.00000
  B1 B 0.48029 0.27129 0.26613 1.00000
  B2 B 0.51971 0.72871 0.73387 1.00000
  B3 B 0.98386 0.75865 0.22140 1.00000
  B4 B 0.01614 0.24135 0.77860 1.00000
  O1 O 0.57505 0.54459 0.75110 1.00000
  O2 O 0.42495 0.45541 0.24890 1.00000
  O3 O 0.14960 0.13433 0.71293 1.00000
  O4 O 0.85040 0.86567 0.28707 1.00000
  O5 O 0.38323 0.79798 0.83602 1.00000
  O6 O 0.61677 0.20202 0.16398 1.00000
  O7 O 0.04546 0.77631 0.03880 1.00000
  O8 O 0.95454 0.22369 0.96120 1.00000
  O9 O 0.62513 0.87136 0.61361 1.00000
  O10 O 0.37487 0.12864 0.38639 1.00000
  O11 O 0.91068 0.35553 0.63320 1.00000
  O12 O 0.08932 0.64447 0.36680 1.00000
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