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CaNpCl6

Alexandria ALEX

Alex-ID: agm069960032 · Space group: P-31c (#163)

Basic Information

Formula
CaNpCl6
Alex-ID
agm069960032
Elements
3
Sites
16
Space group
P-31c (#163)
Crystal system
trigonal
Volume
489.28
ų
Cell a
6.7382
Å
Cell b
6.7382
Å
Cell c
12.4433
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNpCl6
Ca
2.00 · 12.5%
Np
2.00 · 12.5%
Cl
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-2.3467
eV/atom
Corrected total energy
-82.4786
eV
Raw total energy
-82.4786
eV

Electronic Structure

Indirect band gap
0.3363
eV
Direct band gap
0.3397
eV
DOS at Fermi level
9.5547
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC6_38_spg194

Decomposition

CaNpCl6

Computed at

2024-12-24 03:29:47

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: agm069960032).

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 agm069960032
data_agm069960032
_cell_length_a     6.73824
_cell_length_b     6.73824
_cell_length_c     12.44334
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       489.28413
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.33333 0.66667 0.25000 1.00000
  Np2 Np 0.66667 0.33333 0.75000 1.00000
  Cl1 Cl 0.32836 0.34721 0.37212 1.00000
  Cl2 Cl 0.67164 0.65279 0.62788 1.00000
  Cl3 Cl 0.01884 0.67164 0.37212 1.00000
  Cl4 Cl 0.32836 0.98116 0.12788 1.00000
  Cl5 Cl 0.98116 0.32836 0.62788 1.00000
  Cl6 Cl 0.67164 0.01884 0.87212 1.00000
  Cl7 Cl 0.65279 0.98116 0.37212 1.00000
  Cl8 Cl 0.01884 0.34721 0.12788 1.00000
  Cl9 Cl 0.34721 0.01884 0.62788 1.00000
  Cl10 Cl 0.98116 0.65279 0.87212 1.00000
  Cl11 Cl 0.65279 0.67164 0.12788 1.00000
  Cl12 Cl 0.34721 0.32836 0.87212 1.00000
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