BaNpPH2O7
Alexandria ALEXAlex-ID: agm005277644 · Space group: P2_1/c (#14)
Basic Information
Formula
BaNpPH2O7
Alex-ID
agm005277644
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
645.73
ų
Cell a
7.1007
Å
Cell b
6.9854
Å
Cell c
13.2955
Å
α angle
78.28
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaNpPH2O7
Ba
4.00 · 8.3%
Np
4.00 · 8.3%
P
4.00 · 8.3%
H
8.00 · 16.7%
O
28.00 · 58.3%
Energy & Stability
Energy above hull
0.0223
eV/atom
Formation energy
-2.8060
eV/atom
Corrected total energy
-380.5270
eV
Raw total energy
-360.8628
eV
Electronic Structure
Indirect band gap
0.2010
eV
Direct band gap
0.2128
eV
DOS at Fermi level
15.6664
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
ABCD2E7_134_spg14
Decomposition
Ba2Np(PO5)2 NpO2 H2O
Computed at
2024-10-19 06:14:16
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: agm005277644).
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 agm005277644
data_agm005277644
_cell_length_a 7.10070
_cell_length_b 6.98543
_cell_length_c 13.29550
_cell_angle_alpha 78.28077
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 645.72885
_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
Ba1 Ba 0.44836 0.06985 0.14749 1.00000
Ba2 Ba 0.94836 0.93015 0.35251 1.00000
Ba3 Ba 0.55164 0.93015 0.85251 1.00000
Ba4 Ba 0.05164 0.06985 0.64749 1.00000
Np1 Np 0.77273 0.52523 0.17906 1.00000
Np2 Np 0.27273 0.47477 0.32094 1.00000
Np3 Np 0.22727 0.47477 0.82094 1.00000
Np4 Np 0.72727 0.52523 0.67906 1.00000
P1 P 0.78672 0.41610 0.42278 1.00000
P2 P 0.28672 0.58390 0.07722 1.00000
P3 P 0.21328 0.58390 0.57722 1.00000
P4 P 0.71328 0.41610 0.92278 1.00000
H1 H 0.96707 0.15814 0.11882 1.00000
H2 H 0.46707 0.84186 0.38118 1.00000
H3 H 0.03293 0.84186 0.88118 1.00000
H4 H 0.53293 0.15814 0.61882 1.00000
H5 H 0.06643 0.11241 0.02147 1.00000
H6 H 0.56643 0.88759 0.47853 1.00000
H7 H 0.93357 0.88759 0.97853 1.00000
H8 H 0.43357 0.11241 0.52147 1.00000
O1 O 0.10745 0.57355 0.14677 1.00000
O2 O 0.60745 0.42645 0.35323 1.00000
O3 O 0.89255 0.42645 0.85323 1.00000
O4 O 0.39255 0.57355 0.64677 1.00000
O5 O 0.43814 0.47641 0.15831 1.00000
O6 O 0.93814 0.52359 0.34169 1.00000
O7 O 0.56186 0.52359 0.84169 1.00000
O8 O 0.06186 0.47641 0.65831 1.00000
O9 O 0.35078 0.79219 0.03175 1.00000
O10 O 0.85078 0.20781 0.46825 1.00000
O11 O 0.64922 0.20781 0.96825 1.00000
O12 O 0.14922 0.79219 0.53175 1.00000
O13 O 0.69876 0.24980 0.69438 1.00000
O14 O 0.19876 0.75020 0.80562 1.00000
O15 O 0.30124 0.75020 0.30562 1.00000
O16 O 0.80124 0.24980 0.19438 1.00000
O17 O 0.74029 0.54483 0.00327 1.00000
O18 O 0.24029 0.45517 0.49673 1.00000
O19 O 0.25971 0.45517 0.99673 1.00000
O20 O 0.75971 0.54483 0.50327 1.00000
O21 O 0.73538 0.79316 0.17476 1.00000
O22 O 0.23538 0.20684 0.32524 1.00000
O23 O 0.26462 0.20684 0.82524 1.00000
O24 O 0.76462 0.79316 0.67476 1.00000
O25 O 0.06906 0.07888 0.09639 1.00000
O26 O 0.56906 0.92112 0.40361 1.00000
O27 O 0.93094 0.92112 0.90361 1.00000
O28 O 0.43094 0.07888 0.59639 1.00000
