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BaNp(PO4)2

Alexandria ALEX

Alex-ID: agm004875336 · Space group: R32 (#155)

Basic Information

Formula
BaNp(PO4)2
Alex-ID
agm004875336
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
181.20
ų
Cell a
5.0918
Å
Cell b
5.0918
Å
Cell c
8.5888
Å
α angle
72.76
°
β angle
72.76
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNp(PO4)2
Ba
1.00 · 8.3%
Np
1.00 · 8.3%
P
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-3.1389
eV/atom
Corrected total energy
-103.0153
eV
Raw total energy
-97.3970
eV

Electronic Structure

Indirect band gap
0.2812
eV
Direct band gap
0.3146
eV
DOS at Fermi level
4.6174
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

BaNp(PO4)2

Computed at

2023-01-05 02:59:36.308219

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: agm004875336).

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 agm004875336
data_agm004875336
_cell_length_a     5.09181
_cell_length_b     5.09181
_cell_length_c     8.58881
_cell_angle_alpha  72.75724
_cell_angle_beta   72.75724
_cell_angle_gamma  60.00000
_cell_volume       181.19653
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  P1 P 0.75176 0.75176 0.74471 1.00000
  P2 P 0.24824 0.24824 0.25529 1.00000
  O1 O 0.68879 0.68879 0.93362 1.00000
  O2 O 0.31121 0.31121 0.06638 1.00000
  O3 O 0.50100 0.24951 0.32224 1.00000
  O4 O 0.75049 0.49900 0.67776 1.00000
  O5 O 0.07275 0.75049 0.67776 1.00000
  O6 O 0.24951 0.92725 0.32224 1.00000
  O7 O 0.92725 0.50100 0.32224 1.00000
  O8 O 0.49900 0.07275 0.67776 1.00000
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