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Nd3Np(BO3)4

Alexandria ALEX

Alex-ID: agm011682240 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Nd3Np(BO3)4
Alex-ID
agm011682240
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
270.46
ų
Cell a
5.1427
Å
Cell b
6.6092
Å
Cell c
8.3734
Å
α angle
71.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Np(BO3)4
Nd
3.00 · 15.0%
Np
1.00 · 5.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-3.3205
eV/atom
Corrected total energy
-179.8754
eV
Raw total energy
-171.4479
eV

Electronic Structure

Indirect band gap
0.1499
eV
Direct band gap
0.1701
eV
DOS at Fermi level
6.3227
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C4D12_60_spg2

Decomposition

Nd(BO2)3 NdBO3 NpB4 NpO2

Computed at

2024-04-21 08:36:46.370150

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: agm011682240).

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 agm011682240
data_agm011682240
_cell_length_a     5.14272
_cell_length_b     6.60925
_cell_length_c     8.37336
_cell_angle_alpha  71.85664
_cell_angle_beta   90.00334
_cell_angle_gamma  89.99923
_cell_volume       270.45577
_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
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50051 0.00011 0.75025 1.00000
  B2 B 0.99955 0.50036 0.25006 1.00000
  B3 B 0.49949 0.99989 0.24975 1.00000
  B4 B 0.00045 0.49964 0.74994 1.00000
  O1 O 0.23010 0.99924 0.75064 1.00000
  O2 O 0.72960 0.50068 0.24998 1.00000
  O3 O 0.13494 0.36505 0.38487 1.00000
  O4 O 0.63586 0.86529 0.88543 1.00000
  O5 O 0.63456 0.13500 0.61478 1.00000
  O6 O 0.13513 0.63575 0.11508 1.00000
  O7 O 0.76990 0.00076 0.24936 1.00000
  O8 O 0.27040 0.49932 0.75002 1.00000
  O9 O 0.86506 0.63495 0.61513 1.00000
  O10 O 0.36414 0.13471 0.11457 1.00000
  O11 O 0.36544 0.86500 0.38522 1.00000
  O12 O 0.86487 0.36425 0.88492 1.00000
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