NdIn3(BO3)4

Alexandria ALEX

Alex-ID: agm011686574 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

NdIn3(BO3)4

Alex-ID

agm011686574

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

230.85

Å³

Cell a

4.9466

Cell b

6.1246

Cell c

7.9205

α angle

105.83

β angle

90.33

γ angle

90.20

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NdIn3(BO3)4

1.00 · 5.0%

3.00 · 15.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0188

eV/atom

Formation energy

-2.6930

eV/atom

Corrected total energy

-153.1496

Raw total energy

-144.7222

Electronic Structure

Indirect band gap

2.9764

Direct band gap

3.1459

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D12_60_spg2

Decomposition

InBO3 NdBO3

Computed at

2024-05-09 10:26:36.839573

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: agm011686574).

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 agm011686574
data_agm011686574
_cell_length_a     4.94655
_cell_length_b     6.12464
_cell_length_c     7.92045
_cell_angle_alpha  105.83300
_cell_angle_beta   90.32658
_cell_angle_gamma  90.19703
_cell_volume       230.84641
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  B1 B 0.50571 0.00776 0.73832 1.00000
  B2 B 0.99476 0.50773 0.25451 1.00000
  B3 B 0.49429 0.99224 0.26168 1.00000
  B4 B 0.00524 0.49227 0.74549 1.00000
  O1 O 0.78450 0.01250 0.73410 1.00000
  O2 O 0.27574 0.48815 0.25145 1.00000
  O3 O 0.85912 0.64337 0.39777 1.00000
  O4 O 0.37753 0.14952 0.88214 1.00000
  O5 O 0.35399 0.85619 0.61031 1.00000
  O6 O 0.85123 0.38071 0.10991 1.00000
  O7 O 0.21550 0.98750 0.26590 1.00000
  O8 O 0.72426 0.51185 0.74855 1.00000
  O9 O 0.14088 0.35663 0.60223 1.00000
  O10 O 0.62247 0.85048 0.11786 1.00000
  O11 O 0.64601 0.14381 0.38969 1.00000
  O12 O 0.14877 0.61929 0.89009 1.00000

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