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Np2PaBe2Ru5

Alexandria ALEX

Alex-ID: agm032202938 · Space group: P4/mbm (#127)

Basic Information

Formula
Np2PaBe2Ru5
Alex-ID
agm032202938
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
320.37
ų
Cell a
9.7257
Å
Cell b
9.7257
Å
Cell c
3.3869
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2PaBe2Ru5
Np
4.00 · 20.0%
Pa
2.00 · 10.0%
Be
4.00 · 20.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.2596
eV/atom
Corrected total energy
-183.6148
eV
Raw total energy
-183.6148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
41.5258
Total magnetisation
11.2339
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Pa2Be2Ru5 Np3PaRu12 Np2Ru Be3Ru2

Computed at

2024-11-03 11:28:18.232475

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: agm032202938).

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 agm032202938
data_agm032202938
_cell_length_a     9.72566
_cell_length_b     9.72566
_cell_length_c     3.38694
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.36554
_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
  Np1 Np 0.16860 0.66860 0.00000 1.00000
  Np2 Np 0.83140 0.33140 0.00000 1.00000
  Np3 Np 0.66860 0.83140 0.00000 1.00000
  Np4 Np 0.33140 0.16860 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.62438 0.12438 0.00000 1.00000
  Be2 Be 0.37562 0.87562 0.00000 1.00000
  Be3 Be 0.12438 0.37562 0.00000 1.00000
  Be4 Be 0.87562 0.62438 0.00000 1.00000
  Ru1 Ru 0.71240 0.57564 0.50000 1.00000
  Ru2 Ru 0.28760 0.42436 0.50000 1.00000
  Ru3 Ru 0.57564 0.28760 0.50000 1.00000
  Ru4 Ru 0.21240 0.92436 0.50000 1.00000
  Ru5 Ru 0.42436 0.71240 0.50000 1.00000
  Ru6 Ru 0.78760 0.07564 0.50000 1.00000
  Ru7 Ru 0.07564 0.21240 0.50000 1.00000
  Ru8 Ru 0.92436 0.78760 0.50000 1.00000
  Ru9 Ru 0.00000 0.50000 0.50000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
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