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La3Np(BO3)4

Alexandria ALEX

Alex-ID: agm011666899 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
La3Np(BO3)4
Alex-ID
agm011666899
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
279.91
ų
Cell a
5.1748
Å
Cell b
6.7332
Å
Cell c
8.4934
Å
α angle
71.06
°
β angle
89.99
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Np(BO3)4
La
3.00 · 15.0%
Np
1.00 · 5.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-3.3660
eV/atom
Corrected total energy
-181.2521
eV
Raw total energy
-172.8247
eV

Electronic Structure

Indirect band gap
0.1215
eV
Direct band gap
0.1658
eV
DOS at Fermi level
6.7929
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C4D12_60_spg2

Decomposition

LaBO3 La4B14O27 NpB4 NpO2

Computed at

2024-04-12 15:20:11

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: agm011666899).

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 agm011666899
data_agm011666899
_cell_length_a     5.17477
_cell_length_b     6.73318
_cell_length_c     8.49342
_cell_angle_alpha  71.06148
_cell_angle_beta   89.98843
_cell_angle_gamma  89.98354
_cell_volume       279.91352
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50056 0.00086 0.75280 1.00000
  B2 B 0.99944 0.50210 0.24897 1.00000
  B3 B 0.49944 0.99914 0.24720 1.00000
  B4 B 0.00056 0.49790 0.75103 1.00000
  O1 O 0.23157 0.99964 0.75503 1.00000
  O2 O 0.73134 0.49900 0.24999 1.00000
  O3 O 0.13539 0.36658 0.38167 1.00000
  O4 O 0.63849 0.86912 0.88657 1.00000
  O5 O 0.63100 0.13277 0.61564 1.00000
  O6 O 0.13214 0.63976 0.11556 1.00000
  O7 O 0.76843 0.00036 0.24497 1.00000
  O8 O 0.26866 0.50100 0.75001 1.00000
  O9 O 0.86461 0.63342 0.61833 1.00000
  O10 O 0.36151 0.13088 0.11343 1.00000
  O11 O 0.36900 0.86723 0.38436 1.00000
  O12 O 0.86786 0.36024 0.88444 1.00000
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