Pr3Nd(BO3)4

Alexandria ALEX

Alex-ID: agm011673404 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Pr3Nd(BO3)4

Alex-ID

agm011673404

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

275.46

Å³

Cell a

5.1632

Cell b

6.6688

Cell c

8.4340

α angle

108.46

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr3Nd(BO3)4

3.00 · 15.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0377

eV/atom

Formation energy

-3.4193

eV/atom

Corrected total energy

-173.7176

Raw total energy

-165.2901

Electronic Structure

Indirect band gap

4.6076

Direct band gap

4.6076

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D12_60_spg2

Decomposition

NdBO3 PrBO3

Computed at

2024-04-06 16:26:03

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: agm011673404).

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 agm011673404
data_agm011673404
_cell_length_a     5.16324
_cell_length_b     6.66876
_cell_length_c     8.43404
_cell_angle_alpha  108.46100
_cell_angle_beta   90.00068
_cell_angle_gamma  89.99562
_cell_volume       275.45962
_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
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  B1 B 0.49993 0.00005 0.24893 1.00000
  B2 B 0.00005 0.50102 0.75056 1.00000
  B3 B 0.50007 0.99995 0.75107 1.00000
  B4 B 0.99995 0.49898 0.24944 1.00000
  O1 O 0.76921 0.99943 0.24793 1.00000
  O2 O 0.26904 0.49986 0.75009 1.00000
  O3 O 0.86506 0.36586 0.61653 1.00000
  O4 O 0.36347 0.86657 0.11479 1.00000
  O5 O 0.36698 0.13389 0.38466 1.00000
  O6 O 0.86625 0.63686 0.88485 1.00000
  O7 O 0.23079 0.00057 0.75207 1.00000
  O8 O 0.73096 0.50014 0.24991 1.00000
  O9 O 0.13494 0.63414 0.38347 1.00000
  O10 O 0.63653 0.13343 0.88521 1.00000
  O11 O 0.63302 0.86611 0.61534 1.00000
  O12 O 0.13375 0.36314 0.11515 1.00000

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