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NpAsClO4

Alexandria ALEX

Alex-ID: agm062148618 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NpAsClO4
Alex-ID
agm062148618
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.60
ų
Cell a
6.1499
Å
Cell b
6.1499
Å
Cell c
6.7992
Å
α angle
77.34
°
β angle
102.66
°
γ angle
109.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAsClO4
Np
2.00 · 14.3%
As
2.00 · 14.3%
Cl
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1344
eV/atom
Formation energy
-2.3461
eV/atom
Corrected total energy
-110.1997
eV
Raw total energy
-104.5814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
10.4675
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD4_173_spg12

Decomposition

NpO3 AsClO

Computed at

2024-12-28 22:26:39

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: agm062148618).

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 agm062148618
data_agm062148618
_cell_length_a     6.14988
_cell_length_b     6.14988
_cell_length_c     6.79917
_cell_angle_alpha  77.33682
_cell_angle_beta   102.66318
_cell_angle_gamma  109.42971
_cell_volume       233.59801
_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
  Np1 Np 0.76754 0.23246 0.35679 1.00000
  Np2 Np 0.23246 0.76754 0.64321 1.00000
  As1 As 0.36229 0.63771 0.23107 1.00000
  As2 As 0.63771 0.36229 0.76893 1.00000
  Cl1 Cl 0.98085 0.01915 0.72650 1.00000
  Cl2 Cl 0.01915 0.98085 0.27350 1.00000
  O1 O 0.72195 0.27805 0.02251 1.00000
  O2 O 0.27805 0.72195 0.97749 1.00000
  O3 O 0.87810 0.48981 0.64181 1.00000
  O4 O 0.46331 0.53669 0.73144 1.00000
  O5 O 0.48981 0.87810 0.35819 1.00000
  O6 O 0.51019 0.12190 0.64181 1.00000
  O7 O 0.53669 0.46331 0.26856 1.00000
  O8 O 0.12190 0.51019 0.35819 1.00000
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