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NdP(H2O3)2

Alexandria ALEX

Alex-ID: agm007058601 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NdP(H2O3)2
Alex-ID
agm007058601
Elements
4
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
253.98
ų
Cell a
8.2818
Å
Cell b
8.2818
Å
Cell c
5.7125
Å
α angle
80.86
°
β angle
80.86
°
γ angle
134.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdP(H2O3)2
Nd
2.00 · 8.3%
P
2.00 · 8.3%
H
8.00 · 33.3%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-2.4028
eV/atom
Corrected total energy
-163.4477
eV
Raw total energy
-155.0202
eV

Electronic Structure

Indirect band gap
5.6594
eV
Direct band gap
5.6794
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4D6_7_spg15

Decomposition

NdPO4 H2O

Computed at

2024-05-04 02:30:38.608749

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: agm007058601).

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 agm007058601
data_agm007058601
_cell_length_a     8.28178
_cell_length_b     8.28178
_cell_length_c     5.71252
_cell_angle_alpha  80.85884
_cell_angle_beta   80.85884
_cell_angle_gamma  134.64778
_cell_volume       253.98116
_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
  Nd1 Nd 0.83164 0.16836 0.75000 1.00000
  Nd2 Nd 0.16836 0.83164 0.25000 1.00000
  P1 P 0.33312 0.66688 0.75000 1.00000
  P2 P 0.66688 0.33312 0.25000 1.00000
  H1 H 0.66718 0.83495 0.27852 1.00000
  H2 H 0.16505 0.33282 0.22148 1.00000
  H3 H 0.33282 0.16505 0.72148 1.00000
  H4 H 0.83495 0.66718 0.77852 1.00000
  H5 H 0.74492 0.75054 0.10123 1.00000
  H6 H 0.24946 0.25508 0.39877 1.00000
  H7 H 0.25508 0.24946 0.89877 1.00000
  H8 H 0.75054 0.74492 0.60123 1.00000
  O1 O 0.17663 0.39751 0.91413 1.00000
  O2 O 0.60249 0.82337 0.58587 1.00000
  O3 O 0.82337 0.60249 0.08587 1.00000
  O4 O 0.39751 0.17663 0.41413 1.00000
  O5 O 0.19008 0.63952 0.58276 1.00000
  O6 O 0.36048 0.80992 0.91724 1.00000
  O7 O 0.80992 0.36048 0.41724 1.00000
  O8 O 0.63952 0.19008 0.08276 1.00000
  O9 O 0.71950 0.85144 0.09823 1.00000
  O10 O 0.14856 0.28050 0.40177 1.00000
  O11 O 0.28050 0.14856 0.90177 1.00000
  O12 O 0.85144 0.71950 0.59823 1.00000
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