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Pr4NpO10

Alexandria ALEX

Alex-ID: agm005995048 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Pr4NpO10
Alex-ID
agm005995048
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
216.13
ų
Cell a
5.5855
Å
Cell b
6.8187
Å
Cell c
6.8187
Å
α angle
80.34
°
β angle
65.82
°
γ angle
65.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4NpO10
Pr
4.00 · 26.7%
Np
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-3.4455
eV/atom
Corrected total energy
-133.3414
eV
Raw total energy
-126.3185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
11.8691
Total magnetisation
0.9746
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

PrNpO5 Pr6NpO12 PrO2

Computed at

2023-08-08 10:25:09.171201

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: agm005995048).

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 agm005995048
data_agm005995048
_cell_length_a     5.58554
_cell_length_b     6.81866
_cell_length_c     6.81866
_cell_angle_alpha  80.34274
_cell_angle_beta   65.82168
_cell_angle_gamma  65.82168
_cell_volume       216.12978
_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
  Pr1 Pr 0.40100 0.79713 0.40087 1.00000
  Pr2 Pr 0.80187 0.59913 0.79713 1.00000
  Pr3 Pr 0.19813 0.40087 0.20287 1.00000
  Pr4 Pr 0.59900 0.20287 0.59913 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.67929 0.27471 0.91312 1.00000
  O3 O 0.04600 0.08688 0.27471 1.00000
  O4 O 0.40759 0.91312 0.72529 1.00000
  O5 O 0.86713 0.72529 0.08688 1.00000
  O6 O 0.32071 0.72529 0.08688 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.13287 0.27471 0.91312 1.00000
  O9 O 0.59241 0.08688 0.27471 1.00000
  O10 O 0.95400 0.91312 0.72529 1.00000
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