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Ba2NpCl8

Alexandria ALEX

Alex-ID: agm003533946 · Space group: C2/m (#12)

Basic Information

Formula
Ba2NpCl8
Alex-ID
agm003533946
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.14
ų
Cell a
4.8546
Å
Cell b
6.6068
Å
Cell c
10.5401
Å
α angle
102.94
°
β angle
103.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NpCl8
Ba
2.00 · 18.2%
Np
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-2.5033
eV/atom
Corrected total energy
-54.3535
eV
Raw total energy
-54.3535
eV

Electronic Structure

Indirect band gap
0.3218
eV
Direct band gap
0.3270
eV
DOS at Fermi level
3.3227
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C8_277_spg12

Decomposition

BaNpCl6 BaCl2

Computed at

2022-03-13 23:17:51.091138

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: agm003533946).

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 agm003533946
data_agm003533946
_cell_length_a     4.85459
_cell_length_b     6.60675
_cell_length_c     10.54014
_cell_angle_alpha  102.93955
_cell_angle_beta   103.31418
_cell_angle_gamma  90.00000
_cell_volume       320.14048
_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 0.83296 0.33851 0.66592 1.00000
  Ba2 Ba 0.16704 0.66149 0.33408 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.41622 0.61918 0.83245 1.00000
  Cl2 Cl 0.62358 0.92929 0.24715 1.00000
  Cl3 Cl 0.76644 0.72970 0.53287 1.00000
  Cl4 Cl 0.98132 0.21041 0.96264 1.00000
  Cl5 Cl 0.23356 0.27030 0.46713 1.00000
  Cl6 Cl 0.37642 0.07071 0.75285 1.00000
  Cl7 Cl 0.58378 0.38082 0.16755 1.00000
  Cl8 Cl 0.01868 0.78959 0.03736 1.00000
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