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LiNpAs(H4O5)2

Alexandria ALEX

Alex-ID: agm006334871 · Space group: P4/n (#85)

Alexandria Database API

Basic Information

Formula
LiNpAs(H4O5)2
Alex-ID
agm006334871
Elements
5
Sites
42
Space group
P4/n (#85)
Crystal system
tetragonal
Volume
467.51
ų
Cell a
7.0595
Å
Cell b
7.0595
Å
Cell c
9.3807
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNpAs(H4O5)2
Li
2.00 · 4.8%
Np
2.00 · 4.8%
As
2.00 · 4.8%
H
16.00 · 38.1%
O
20.00 · 47.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8897
eV/atom
Corrected total energy
-269.3748
eV
Raw total energy
-255.3290
eV

Electronic Structure

Indirect band gap
0.3575
eV
Direct band gap
0.3575
eV
DOS at Fermi level
3.3035
Total magnetisation
2.0020
μB

Additional Information

Prototype ID

ABCD8E10_0_spg85

Decomposition

LiNpAs(H4O5)2

Computed at

2024-12-03 07:31:47

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: agm006334871).

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 agm006334871
data_agm006334871
_cell_length_a     7.05955
_cell_length_b     7.05955
_cell_length_c     9.38068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       467.50689
_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
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.50000 0.10993 1.00000
  Np2 Np 0.50000 0.00000 0.89007 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  H1 H 0.08563 0.82780 0.72441 1.00000
  H2 H 0.66976 0.85845 0.38290 1.00000
  H3 H 0.14155 0.66976 0.61710 1.00000
  H4 H 0.41437 0.67220 0.27559 1.00000
  H5 H 0.64155 0.16976 0.38290 1.00000
  H6 H 0.67220 0.58563 0.72441 1.00000
  H7 H 0.32780 0.41437 0.72441 1.00000
  H8 H 0.16976 0.35845 0.61710 1.00000
  H9 H 0.91437 0.17220 0.72441 1.00000
  H10 H 0.35845 0.83024 0.38290 1.00000
  H11 H 0.83024 0.64155 0.61710 1.00000
  H12 H 0.82780 0.91437 0.27559 1.00000
  H13 H 0.58563 0.32780 0.27559 1.00000
  H14 H 0.17220 0.08563 0.27559 1.00000
  H15 H 0.85845 0.33024 0.61710 1.00000
  H16 H 0.33024 0.14155 0.38290 1.00000
  O1 O 0.93923 0.81886 0.11390 1.00000
  O2 O 0.00000 0.50000 0.91858 1.00000
  O3 O 0.68114 0.43923 0.11390 1.00000
  O4 O 0.06077 0.18114 0.11390 1.00000
  O5 O 0.94641 0.22136 0.62831 1.00000
  O6 O 0.18114 0.93923 0.88610 1.00000
  O7 O 0.27864 0.44641 0.62831 1.00000
  O8 O 0.50000 0.00000 0.08142 1.00000
  O9 O 0.05359 0.77864 0.62831 1.00000
  O10 O 0.72136 0.55359 0.62831 1.00000
  O11 O 0.31886 0.56077 0.11390 1.00000
  O12 O 0.50000 0.00000 0.69862 1.00000
  O13 O 0.00000 0.50000 0.30138 1.00000
  O14 O 0.22136 0.05359 0.37169 1.00000
  O15 O 0.44641 0.72136 0.37169 1.00000
  O16 O 0.77864 0.94641 0.37169 1.00000
  O17 O 0.81886 0.06077 0.88610 1.00000
  O18 O 0.55359 0.27864 0.37169 1.00000
  O19 O 0.43923 0.31886 0.88610 1.00000
  O20 O 0.56077 0.68114 0.88610 1.00000
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