LiNp4As3O20
Alexandria ALEXAlex-ID: agm020710554 · Space group: I4_1md (#109)
Basic Information
Formula
LiNp4As3O20
Alex-ID
agm020710554
Elements
4
Sites
56
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
911.72
ų
Cell a
18.0405
Å
Cell b
18.0405
Å
Cell c
18.0405
Å
α angle
156.78
°
β angle
156.78
°
γ angle
33.07
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiNp4As3O20
Li
2.00 · 3.6%
Np
8.00 · 14.3%
As
6.00 · 10.7%
O
40.00 · 71.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.6215
eV/atom
Corrected total energy
-480.3827
eV
Raw total energy
-452.2911
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
36.9615
Total magnetisation
2.9635
μB
Additional Information
Prototype ID
AB3C4D20_4_spg109
Decomposition
LiAsO3 As2O5 NpO3
Computed at
2025-01-05 08:26:04.132894
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: agm020710554).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm020710554
data_agm020710554
_cell_length_a 18.04054
_cell_length_b 18.04054
_cell_length_c 18.04054
_cell_angle_alpha 156.78201
_cell_angle_beta 156.78201
_cell_angle_gamma 33.06804
_cell_volume 911.72140
_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 0.54629 0.54629 0.00000 1.00000
Li2 Li 0.29629 0.79629 0.50000 1.00000
Np1 Np 0.02893 0.52893 0.50000 1.00000
Np2 Np 0.27893 0.27893 0.00000 1.00000
Np3 Np 0.97056 0.97056 0.00000 1.00000
Np4 Np 0.72056 0.22056 0.50000 1.00000
Np5 Np 0.15316 0.65316 0.50000 1.00000
Np6 Np 0.40316 0.40316 0.00000 1.00000
Np7 Np 0.84624 0.84624 0.00000 1.00000
Np8 Np 0.59624 0.09624 0.50000 1.00000
As1 As 0.93230 0.43230 0.50000 1.00000
As2 As 0.18230 0.18230 0.00000 1.00000
As3 As 0.06740 0.06740 0.00000 1.00000
As4 As 0.81740 0.31740 0.50000 1.00000
As5 As 0.62622 0.62622 0.00000 1.00000
As6 As 0.37622 0.87622 0.50000 1.00000
O1 O 0.96555 0.64324 0.67769 1.00000
O2 O 0.96555 0.28786 0.32231 1.00000
O3 O 0.03786 0.21555 0.82231 1.00000
O4 O 0.39324 0.21555 0.17769 1.00000
O5 O 0.03446 0.85559 0.82113 1.00000
O6 O 0.03446 0.21333 0.17887 1.00000
O7 O 0.96333 0.28446 0.67887 1.00000
O8 O 0.60559 0.28446 0.32113 1.00000
O9 O 0.09827 0.40449 0.69377 1.00000
O10 O 0.15449 0.96072 0.80623 1.00000
O11 O 0.15449 0.34827 0.19377 1.00000
O12 O 0.71072 0.40449 0.30623 1.00000
O13 O 0.90045 0.09500 0.80545 1.00000
O14 O 0.84500 0.53954 0.69455 1.00000
O15 O 0.84500 0.15045 0.30545 1.00000
O16 O 0.28954 0.09500 0.19455 1.00000
O17 O 0.09848 0.59848 0.50000 1.00000
O18 O 0.34848 0.34848 0.00000 1.00000
O19 O 0.90042 0.90042 0.00000 1.00000
O20 O 0.65042 0.15042 0.50000 1.00000
O21 O 0.46049 0.65419 0.80630 1.00000
O22 O 0.40419 0.09790 0.69370 1.00000
O23 O 0.40419 0.71049 0.30630 1.00000
O24 O 0.84790 0.65419 0.19370 1.00000
O25 O 0.52845 0.84416 0.68429 1.00000
O26 O 0.59416 0.40988 0.81571 1.00000
O27 O 0.59416 0.77845 0.18429 1.00000
O28 O 0.15988 0.84416 0.31571 1.00000
O29 O 0.20489 0.70489 0.50000 1.00000
O30 O 0.45489 0.45489 0.00000 1.00000
O31 O 0.79468 0.79468 0.00000 1.00000
O32 O 0.54468 0.04468 0.50000 1.00000
O33 O 0.78059 0.52890 0.25169 1.00000
O34 O 0.27890 0.52721 0.24831 1.00000
O35 O 0.27890 0.03059 0.75169 1.00000
O36 O 0.27721 0.52890 0.74831 1.00000
O37 O 0.21412 0.97025 0.24387 1.00000
O38 O 0.72025 0.97638 0.25613 1.00000
O39 O 0.72025 0.46412 0.74387 1.00000
O40 O 0.72638 0.97025 0.75613 1.00000
