Navigation

HEAS Data Platform · Materials Science Database

Cs2Np(AsO4)2

Alexandria ALEX

Alex-ID: agm011548086 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Cs2Np(AsO4)2
Alex-ID
agm011548086
Elements
4
Sites
26
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
501.28
ų
Cell a
10.6505
Å
Cell b
10.6505
Å
Cell c
10.6505
Å
α angle
139.68
°
β angle
139.68
°
γ angle
58.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Np(AsO4)2
Cs
4.00 · 15.4%
Np
2.00 · 7.7%
As
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
-2.2722
eV/atom
Corrected total energy
-186.3140
eV
Raw total energy
-175.0774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
13.6517
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C2D8_66_spg141

Decomposition

Cs2NpAs2O9 Cs4As2O7 Cs3As5O9 CsNp2O6

Computed at

2024-11-02 16:58:59.103781

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: agm011548086).

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 agm011548086
data_agm011548086
_cell_length_a     10.65048
_cell_length_b     10.65048
_cell_length_c     10.65048
_cell_angle_alpha  139.67577
_cell_angle_beta   139.67577
_cell_angle_gamma  58.34592
_cell_volume       501.28392
_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
  Cs1 Cs 0.87500 0.62500 0.75000 1.00000
  Cs2 Cs 0.87500 0.12500 0.75000 1.00000
  Cs3 Cs 0.37500 0.12500 0.25000 1.00000
  Cs4 Cs 0.87500 0.12500 0.25000 1.00000
  Np1 Np 0.25000 0.75000 0.50000 1.00000
  Np2 Np 0.50000 0.50000 0.00000 1.00000
  As1 As 0.42368 0.92368 0.50000 1.00000
  As2 As 0.67368 0.67368 0.00000 1.00000
  As3 As 0.32632 0.32632 0.00000 1.00000
  As4 As 0.07632 0.57632 0.50000 1.00000
  O1 O 0.47931 0.79081 0.31150 1.00000
  O2 O 0.91782 0.72931 0.18850 1.00000
  O3 O 0.54081 0.72931 0.81150 1.00000
  O4 O 0.47931 0.16782 0.68850 1.00000
  O5 O 0.27069 0.45919 0.18850 1.00000
  O6 O 0.83218 0.52069 0.31150 1.00000
  O7 O 0.20919 0.52069 0.68850 1.00000
  O8 O 0.27069 0.08218 0.81150 1.00000
  O9 O 0.18485 0.86402 0.32083 1.00000
  O10 O 0.54320 0.86402 0.67917 1.00000
  O11 O 0.61402 0.79320 0.17917 1.00000
  O12 O 0.61402 0.43485 0.82083 1.00000
  O13 O 0.56515 0.38598 0.17917 1.00000
  O14 O 0.20680 0.38598 0.82083 1.00000
  O15 O 0.13598 0.45680 0.32083 1.00000
  O16 O 0.13598 0.81515 0.67917 1.00000
Get direct link