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Ca4NpCl12

Alexandria ALEX

Alex-ID: agm099650747 · Space group: P4 (#75)

Basic Information

Formula
Ca4NpCl12
Alex-ID
agm099650747
Elements
3
Sites
17
Space group
P4 (#75)
Crystal system
tetragonal
Volume
565.92
ų
Cell a
5.3231
Å
Cell b
10.3058
Å
Cell c
10.3162
Å
α angle
89.98
°
β angle
90.19
°
γ angle
90.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4NpCl12
Ca
4.00 · 23.5%
Np
1.00 · 5.9%
Cl
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1932
eV/atom
Formation energy
-2.3981
eV/atom
Corrected total energy
-76.7635
eV
Raw total energy
-76.7635
eV

Electronic Structure

Indirect band gap
0.1943
eV
Direct band gap
0.2159
eV
DOS at Fermi level
5.9198
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB4C12_1013_spg1

Decomposition

CaNpCl6 CaCl2

Computed at

2025-04-13 09:45:09

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: agm099650747).

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 agm099650747
data_agm099650747
_cell_length_a     5.32309
_cell_length_b     10.30578
_cell_length_c     10.31622
_cell_angle_alpha  89.98393
_cell_angle_beta   90.18564
_cell_angle_gamma  90.30962
_cell_volume       565.92200
_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 0.80857 0.17886 0.97595 1.00000
  Ca2 Ca 0.80393 0.52382 0.17959 1.00000
  Ca3 Ca 0.80184 0.97724 0.32172 1.00000
  Ca4 Ca 0.80117 0.32126 0.52292 1.00000
  Np1 Np 0.61183 0.74929 0.75002 1.00000
  Cl1 Cl 0.61320 0.70534 0.99505 1.00000
  Cl2 Cl 0.52095 0.37680 0.02051 1.00000
  Cl3 Cl 0.61259 0.79371 0.50525 1.00000
  Cl4 Cl 0.51384 0.12113 0.47878 1.00000
  Cl5 Cl 0.61714 0.99447 0.79372 1.00000
  Cl6 Cl 0.61031 0.50429 0.70554 1.00000
  Cl7 Cl 0.51898 0.02153 0.12068 1.00000
  Cl8 Cl 0.51526 0.47930 0.37745 1.00000
  Cl9 Cl 0.11196 0.74932 0.75029 1.00000
  Cl10 Cl 0.03061 0.25112 0.74908 1.00000
  Cl11 Cl 0.02870 0.75144 0.25086 1.00000
  Cl12 Cl 0.97910 0.25108 0.25260 1.00000
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