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BaNpI5

Alexandria ALEX

Alex-ID: agm005755635 · Space group: C2/c (#15)

Basic Information

Formula
BaNpI5
Alex-ID
agm005755635
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
731.54
ų
Cell a
8.3066
Å
Cell b
8.3066
Å
Cell c
11.5344
Å
α angle
105.68
°
β angle
105.68
°
γ angle
92.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNpI5
Ba
2.00 · 14.3%
Np
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-1.1985
eV/atom
Corrected total energy
-62.0070
eV
Raw total energy
-62.0070
eV

Electronic Structure

Indirect band gap
0.1356
eV
Direct band gap
0.1480
eV
DOS at Fermi level
10.2879
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC5_420_spg15

Decomposition

NpI3 BaI2

Computed at

2023-07-14 06:19:08.718899

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: agm005755635).

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 agm005755635
data_agm005755635
_cell_length_a     8.30662
_cell_length_b     8.30662
_cell_length_c     11.53436
_cell_angle_alpha  105.68020
_cell_angle_beta   105.68020
_cell_angle_gamma  92.68301
_cell_volume       731.54310
_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 0.92155 0.57845 0.25000 1.00000
  Ba2 Ba 0.07845 0.42155 0.75000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  I1 I 0.74953 0.88976 0.12187 1.00000
  I2 I 0.79327 0.30325 0.43987 1.00000
  I3 I 0.38976 0.24953 0.62187 1.00000
  I4 I 0.21938 0.28062 0.25000 1.00000
  I5 I 0.19675 0.70673 0.06013 1.00000
  I6 I 0.80325 0.29327 0.93987 1.00000
  I7 I 0.78062 0.71938 0.75000 1.00000
  I8 I 0.61024 0.75047 0.37813 1.00000
  I9 I 0.20673 0.69675 0.56013 1.00000
  I10 I 0.25047 0.11024 0.87813 1.00000
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