Nd3Th(BO3)4

Alexandria ALEX

Alex-ID: agm011679639 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Nd3Th(BO3)4

Alex-ID

agm011679639

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

271.93

Å³

Cell a

5.0826

Cell b

6.6950

Cell c

8.4533

α angle

108.84

β angle

90.84

γ angle

92.19

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd3Th(BO3)4

3.00 · 15.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.1503

eV/atom

Formation energy

-3.3527

eV/atom

Corrected total energy

-175.0010

Raw total energy

-166.5735

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.3710

DOS at Fermi level

0.7118

Total magnetisation

1.0075

μB

Additional Information

Prototype ID

AB3C4D12_60_spg2

Decomposition

Nd(BO2)3 NdBO3 B6O ThO2

Computed at

2024-04-06 17:23:31

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: agm011679639).

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 agm011679639
data_agm011679639
_cell_length_a     5.08258
_cell_length_b     6.69497
_cell_length_c     8.45333
_cell_angle_alpha  108.83630
_cell_angle_beta   90.83659
_cell_angle_gamma  92.18587
_cell_volume       271.93389
_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 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50508 0.99110 0.74240 1.00000
  B2 B 0.98625 0.48769 0.25093 1.00000
  B3 B 0.49492 0.00890 0.25760 1.00000
  B4 B 0.01375 0.51231 0.74907 1.00000
  O1 O 0.78078 0.99927 0.75174 1.00000
  O2 O 0.25841 0.47961 0.24488 1.00000
  O3 O 0.86597 0.63629 0.38198 1.00000
  O4 O 0.36955 0.11449 0.87733 1.00000
  O5 O 0.37676 0.86337 0.59873 1.00000
  O6 O 0.82560 0.33163 0.13584 1.00000
  O7 O 0.21922 0.00073 0.24826 1.00000
  O8 O 0.74159 0.52039 0.75512 1.00000
  O9 O 0.13403 0.36371 0.61802 1.00000
  O10 O 0.63045 0.88551 0.12267 1.00000
  O11 O 0.62324 0.13663 0.40127 1.00000
  O12 O 0.17440 0.66837 0.86416 1.00000

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