Navigation

HEAS Data Platform · Materials Science Database

CePr2Np2Ru5

Alexandria ALEX

Alex-ID: agm005135294 · Space group: P4/mbm (#127)

Basic Information

Formula
CePr2Np2Ru5
Alex-ID
agm005135294
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
417.77
ų
Cell a
3.8032
Å
Cell b
10.4808
Å
Cell c
10.4808
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2Np2Ru5
Ce
2.00 · 10.0%
Pr
4.00 · 20.0%
Np
4.00 · 20.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1867
eV/atom
Formation energy
-0.0809
eV/atom
Corrected total energy
-177.1432
eV
Raw total energy
-177.1432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.0231
Total magnetisation
9.4193
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Ce2NpRu3 Pr2NpRu3 Np2Ru NpRu3

Computed at

2022-07-15 04:01:18.322819

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: agm005135294).

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 agm005135294
data_agm005135294
_cell_length_a     3.80316
_cell_length_b     10.48084
_cell_length_c     10.48084
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       417.76944
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.67405 0.17405 1.00000
  Pr2 Pr 0.00000 0.32595 0.82595 1.00000
  Pr3 Pr 0.00000 0.17405 0.32595 1.00000
  Pr4 Pr 0.00000 0.82595 0.67405 1.00000
  Np1 Np 0.00000 0.13065 0.63065 1.00000
  Np2 Np 0.00000 0.86935 0.36935 1.00000
  Np3 Np 0.00000 0.63065 0.86935 1.00000
  Np4 Np 0.00000 0.36935 0.13065 1.00000
  Ru1 Ru 0.50000 0.20946 0.06292 1.00000
  Ru2 Ru 0.50000 0.79054 0.93708 1.00000
  Ru3 Ru 0.50000 0.06292 0.79054 1.00000
  Ru4 Ru 0.50000 0.70946 0.43708 1.00000
  Ru5 Ru 0.50000 0.93708 0.20946 1.00000
  Ru6 Ru 0.50000 0.29054 0.56292 1.00000
  Ru7 Ru 0.50000 0.56292 0.70946 1.00000
  Ru8 Ru 0.50000 0.43708 0.29054 1.00000
  Ru9 Ru 0.50000 0.50000 0.00000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
Get direct link