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Np2Cl4O5

Alexandria ALEX

Alex-ID: agm005679014 · Space group: P-1 (#2)

Basic Information

Formula
Np2Cl4O5
Alex-ID
agm005679014
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
315.90
ų
Cell a
6.3820
Å
Cell b
9.5347
Å
Cell c
10.2070
Å
α angle
129.88
°
β angle
49.23
°
γ angle
134.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Cl4O5
Np
2.00 · 18.2%
Cl
4.00 · 36.4%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4644
eV/atom
Corrected total energy
-82.7960
eV
Raw total energy
-79.2845
eV

Electronic Structure

Indirect band gap
0.9717
eV
Direct band gap
0.9775
eV
DOS at Fermi level
-0.1532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1035_spg2

Decomposition

Np2Cl4O5

Computed at

2023-06-22 23:41:49.911772

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: agm005679014).

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 agm005679014
data_agm005679014
_cell_length_a     6.38203
_cell_length_b     9.53467
_cell_length_c     10.20696
_cell_angle_alpha  129.87560
_cell_angle_beta   49.22885
_cell_angle_gamma  134.42255
_cell_volume       315.89590
_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 0.90914 0.08350 0.77020 1.00000
  Np2 Np 0.09086 0.91650 0.22980 1.00000
  Cl1 Cl 0.48656 0.32739 0.71623 1.00000
  Cl2 Cl 0.73164 0.16840 0.12959 1.00000
  Cl3 Cl 0.51344 0.67261 0.28377 1.00000
  Cl4 Cl 0.26836 0.83160 0.87041 1.00000
  O1 O 0.14937 0.71487 0.15270 1.00000
  O2 O 0.06704 0.12455 0.28598 1.00000
  O3 O 0.00000 0.00000 0.50000 1.00000
  O4 O 0.93296 0.87545 0.71402 1.00000
  O5 O 0.85063 0.28513 0.84730 1.00000
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