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BaNp2F8

Alexandria ALEX

Alex-ID: agm012249673 · Space group: C2/m (#12)

Basic Information

Formula
BaNp2F8
Alex-ID
agm012249673
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.69
ų
Cell a
7.7653
Å
Cell b
7.7653
Å
Cell c
6.0330
Å
α angle
69.84
°
β angle
69.84
°
γ angle
29.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNp2F8
Ba
1.00 · 9.1%
Np
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-3.8691
eV/atom
Corrected total energy
-81.7289
eV
Raw total energy
-81.7289
eV

Electronic Structure

Indirect band gap
0.0530
eV
Direct band gap
0.0592
eV
DOS at Fermi level
12.1095
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C8_143_spg2

Decomposition

Ba4Np3F17 NpF3

Computed at

2024-09-13 15:12:19.916303

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: agm012249673).

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 agm012249673
data_agm012249673
_cell_length_a     7.76525
_cell_length_b     7.76525
_cell_length_c     6.03300
_cell_angle_alpha  69.84197
_cell_angle_beta   69.84197
_cell_angle_gamma  29.95456
_cell_volume       169.69174
_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 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.82048 0.82048 0.68366 1.00000
  Np2 Np 0.17952 0.17952 0.31634 1.00000
  F1 F 0.39251 0.39251 0.47363 1.00000
  F2 F 0.68149 0.68149 0.04509 1.00000
  F3 F 0.79538 0.79538 0.31522 1.00000
  F4 F 0.95950 0.95950 0.77240 1.00000
  F5 F 0.20462 0.20462 0.68478 1.00000
  F6 F 0.31851 0.31851 0.95491 1.00000
  F7 F 0.60749 0.60749 0.52637 1.00000
  F8 F 0.04050 0.04050 0.22760 1.00000
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